GENERAL INFO

Title: 000124585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 4 S 2
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: -1132.38413565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5726 -3.6950 -1.1743 3.9192

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0456 -70.6743 -69.8829 12.7073 2.2091 -2.7573

JOB |

Energies

Energy Value Units
SCF Done: -1132.38416459 Eh
Zero-point correction 0.101023 Eh
Thermal correction to Energy 0.111550 Eh
Thermal correction to Enthalpy 0.112494 Eh
Thermal correction to Gibbs Free Energy 0.062576 Eh
Sum of electronic and zero-point Energies -1132.283141 Eh
Sum of electronic and thermal Energies -1132.272614 Eh
Sum of electronic and thermal Enthalpies -1132.271670 Eh
Sum of electronic and thermal Free Energies -1132.321588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8942 -3.8061 -0.2790 3.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9786 -71.9355 -68.4797 15.6682 -0.6017 -0.0812

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