GENERAL INFO

Title: orthosulfamuron_CONF441_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431115
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: -1800.25607594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8566 5.3870 0.7200 9.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2980 -161.2874 -179.5413 -7.7236 -2.3893 -6.4975

JOB |

Energies

Energy Value Units
SCF Done: -1800.25607594 Eh
Zero-point correction 0.377965 Eh
Thermal correction to Energy 0.405665 Eh
Thermal correction to Enthalpy 0.406609 Eh
Thermal correction to Gibbs Free Energy 0.319403 Eh
Sum of electronic and zero-point Energies -1799.878111 Eh
Sum of electronic and thermal Energies -1799.850411 Eh
Sum of electronic and thermal Enthalpies -1799.849467 Eh
Sum of electronic and thermal Free Energies -1799.936673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8566 5.3870 0.7200 9.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2980 -161.2874 -179.5413 -7.7236 -2.3893 -6.4975

JOB |

Energies

Energy Value Units
SCF Done: -1800.25607594 Eh

Energy Value Units
HF -1800.2560759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8566 5.3870 0.7200 9.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2980 -161.2874 -179.5413 -7.7236 -2.3893 -6.4975

JOB |

Energies

Energy Value Units
SCF Done: -1800.25607594 Eh

Energy Value Units
HF -1800.2560759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8566 5.3870 0.7200 9.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2980 -161.2874 -179.5413 -7.7236 -2.3893 -6.4975

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1800.41339643 Eh

Energy Value Units
HF -1800.4133964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7472 5.1566 0.7423 9.3360

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1220 -160.6490 -178.4543 -7.6484 -2.2373 -6.2441

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