GENERAL INFO

Title: 000015403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 2 O 2 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: -1250.64236875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7164 -5.0366 -0.1773 5.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6693 -83.6795 -79.9735 6.4099 -0.8770 -0.2049

JOB |

Energies

Energy Value Units
SCF Done: -1250.64236451 Eh
Zero-point correction 0.134676 Eh
Thermal correction to Energy 0.147121 Eh
Thermal correction to Enthalpy 0.148065 Eh
Thermal correction to Gibbs Free Energy 0.093567 Eh
Sum of electronic and zero-point Energies -1250.507689 Eh
Sum of electronic and thermal Energies -1250.495243 Eh
Sum of electronic and thermal Enthalpies -1250.494299 Eh
Sum of electronic and thermal Free Energies -1250.548798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6487 -5.0753 0.0502 5.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2984 -84.4193 -79.9230 -7.7239 -1.6135 0.0151

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