GENERAL INFO

Title: 000246361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2O2S2
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: -1291.17232509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0474 0.9864 0.0645 0.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6663 -88.9949 -85.7522 -0.0323 -1.9054 -0.0569

JOB |

Energies

Energy Value Units
SCF Done: -1291.17233367 Eh
Zero-point correction 0.185437 Eh
Thermal correction to Energy 0.200867 Eh
Thermal correction to Enthalpy 0.201811 Eh
Thermal correction to Gibbs Free Energy 0.139522 Eh
Sum of electronic and zero-point Energies -1290.986897 Eh
Sum of electronic and thermal Energies -1290.971466 Eh
Sum of electronic and thermal Enthalpies -1290.970522 Eh
Sum of electronic and thermal Free Energies -1291.032812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 -0.9897 0.0062 0.9897

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7047 -89.6156 -85.7147 -0.0070 1.9163 0.0095

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