GENERAL INFO

Title: 000100818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81216
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: -812.168898303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5557 2.5982 -0.0008 7.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5455 -50.8235 -61.2569 -0.2795 0.0014 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -812.168880444 Eh
Zero-point correction 0.083994 Eh
Thermal correction to Energy 0.091880 Eh
Thermal correction to Enthalpy 0.092825 Eh
Thermal correction to Gibbs Free Energy 0.051264 Eh
Sum of electronic and zero-point Energies -812.084887 Eh
Sum of electronic and thermal Energies -812.077000 Eh
Sum of electronic and thermal Enthalpies -812.076056 Eh
Sum of electronic and thermal Free Energies -812.117617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7269 4.1145 -0.0008 7.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6839 -50.4127 -61.2566 -2.2807 0.0016 -0.0002

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