GENERAL INFO

Title: 000142163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 2 O 2 S 1
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: -812.018633941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -7.5121 0.0021 7.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6486 -56.7421 -63.5162 0.0001 -0.0166 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -812.018633941 Eh
Zero-point correction 0.076621 Eh
Thermal correction to Energy 0.086517 Eh
Thermal correction to Enthalpy 0.087461 Eh
Thermal correction to Gibbs Free Energy 0.039921 Eh
Sum of electronic and zero-point Energies -811.942013 Eh
Sum of electronic and thermal Energies -811.932117 Eh
Sum of electronic and thermal Enthalpies -811.931173 Eh
Sum of electronic and thermal Free Energies -811.978713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -7.5121 0.0000 7.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6486 -56.6793 -63.5162 0.0000 -0.0121 0.0002

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