GENERAL INFO

Title: 000274307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -928.857489549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7358 -0.9612 0.0771 3.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4289 -85.5864 -76.9585 -2.9364 0.5467 0.4700

JOB |

Energies

Energy Value Units
SCF Done: -928.857489689 Eh
Zero-point correction 0.148177 Eh
Thermal correction to Energy 0.159097 Eh
Thermal correction to Enthalpy 0.160042 Eh
Thermal correction to Gibbs Free Energy 0.111353 Eh
Sum of electronic and zero-point Energies -928.709313 Eh
Sum of electronic and thermal Energies -928.698392 Eh
Sum of electronic and thermal Enthalpies -928.697448 Eh
Sum of electronic and thermal Free Energies -928.746137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8263 -0.3963 0.2936 3.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7125 -86.2097 -76.8422 -0.3762 0.9352 0.3752

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