GENERAL INFO

Title: orthosulfamuron_CONF446_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227349
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H20N6O6S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1800.25607587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8566 5.3860 0.7214 9.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3048 -161.2806 -179.5403 -7.7200 -2.3984 -6.4952

JOB |

Energies

Energy Value Units
SCF Done: -1800.25607587 Eh
Zero-point correction 0.377965 Eh
Thermal correction to Energy 0.405665 Eh
Thermal correction to Enthalpy 0.406610 Eh
Thermal correction to Gibbs Free Energy 0.319399 Eh
Sum of electronic and zero-point Energies -1799.878111 Eh
Sum of electronic and thermal Energies -1799.850410 Eh
Sum of electronic and thermal Enthalpies -1799.849466 Eh
Sum of electronic and thermal Free Energies -1799.936677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8566 5.3860 0.7214 9.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3048 -161.2806 -179.5403 -7.7200 -2.3984 -6.4952

JOB |

Energies

Energy Value Units
SCF Done: -1800.25607587 Eh

Energy Value Units
HF -1800.2560759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8566 5.3860 0.7214 9.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3048 -161.2806 -179.5403 -7.7200 -2.3984 -6.4952

JOB |

Energies

Energy Value Units
SCF Done: -1800.25607587 Eh

Energy Value Units
HF -1800.2560759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8566 5.3860 0.7214 9.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3048 -161.2806 -179.5403 -7.7200 -2.3984 -6.4952

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1800.41339905 Eh

Energy Value Units
HF -1800.4133991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7471 5.1557 0.7437 9.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1286 -160.6422 -178.4535 -7.6451 -2.2462 -6.2417

Report data Creative Commons License
This HTML file Creative Commons License