GENERAL INFO

Title: 000216899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O2S
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: -1004.87831492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6562 -0.7802 -0.0031 2.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4746 -95.0663 -91.6382 -14.5599 -0.0275 -0.0152

JOB |

Energies

Energy Value Units
SCF Done: -1004.87830925 Eh
Zero-point correction 0.155390 Eh
Thermal correction to Energy 0.167554 Eh
Thermal correction to Enthalpy 0.168498 Eh
Thermal correction to Gibbs Free Energy 0.115198 Eh
Sum of electronic and zero-point Energies -1004.722920 Eh
Sum of electronic and thermal Energies -1004.710755 Eh
Sum of electronic and thermal Enthalpies -1004.709811 Eh
Sum of electronic and thermal Free Energies -1004.763112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6764 0.7086 0.0002 2.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4545 -94.1650 -91.6380 15.3155 -0.0001 -0.0012

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