GENERAL INFO

Title: orthosulfamuron_CONF445_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431114
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: -1800.25607597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8572 5.3855 0.7204 9.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2996 -161.2798 -179.5445 -7.7175 -2.3899 -6.4984

JOB |

Energies

Energy Value Units
SCF Done: -1800.25607597 Eh
Zero-point correction 0.377965 Eh
Thermal correction to Energy 0.405666 Eh
Thermal correction to Enthalpy 0.406610 Eh
Thermal correction to Gibbs Free Energy 0.319400 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 -1799.936676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8572 5.3855 0.7204 9.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2996 -161.2798 -179.5445 -7.7175 -2.3899 -6.4984

JOB |

Energies

Energy Value Units
SCF Done: -1800.25607597 Eh

Energy Value Units
HF -1800.256076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8572 5.3855 0.7204 9.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2996 -161.2798 -179.5445 -7.7175 -2.3899 -6.4984

JOB |

Energies

Energy Value Units
SCF Done: -1800.25607597 Eh

Energy Value Units
HF -1800.256076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8572 5.3855 0.7204 9.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2996 -161.2798 -179.5445 -7.7175 -2.3899 -6.4984

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1800.41339883 Eh

Energy Value Units
HF -1800.4133988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7478 5.1552 0.7426 9.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1237 -160.6417 -178.4575 -7.6426 -2.2378 -6.2450

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