GENERAL INFO

Title: 000227767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6N2O2S
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: -1003.69347225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2608 -0.9918 -0.2464 3.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4161 -88.0365 -81.8448 -7.8429 -3.5958 3.3948

JOB |

Energies

Energy Value Units
SCF Done: -1003.69349608 Eh
Zero-point correction 0.133539 Eh
Thermal correction to Energy 0.145474 Eh
Thermal correction to Enthalpy 0.146418 Eh
Thermal correction to Gibbs Free Energy 0.093828 Eh
Sum of electronic and zero-point Energies -1003.559957 Eh
Sum of electronic and thermal Energies -1003.548022 Eh
Sum of electronic and thermal Enthalpies -1003.547078 Eh
Sum of electronic and thermal Free Energies -1003.599668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2398 1.0765 -0.1315 3.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2885 -84.2609 -85.7071 8.1468 -0.1892 4.3263

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