GENERAL INFO

Title: 000221085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4N2O2S
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: -812.289999529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1703 -3.1043 -0.0007 3.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7408 -52.8842 -60.9790 -2.3404 0.0001 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -812.290003403 Eh
Zero-point correction 0.083468 Eh
Thermal correction to Energy 0.091353 Eh
Thermal correction to Enthalpy 0.092297 Eh
Thermal correction to Gibbs Free Energy 0.050609 Eh
Sum of electronic and zero-point Energies -812.206536 Eh
Sum of electronic and thermal Energies -812.198650 Eh
Sum of electronic and thermal Enthalpies -812.197706 Eh
Sum of electronic and thermal Free Energies -812.239394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0939 -3.1075 0.0007 3.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0696 -52.9834 -60.9789 1.8400 -0.0002 0.0008

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