GENERAL INFO

Title: 000234399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2OS2
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: -1445.48496746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0923 -2.0098 -1.3727 2.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5451 -112.9921 -112.8515 -7.1418 -1.8866 -1.0618

JOB |

Energies

Energy Value Units
SCF Done: -1445.48493615 Eh
Zero-point correction 0.240884 Eh
Thermal correction to Energy 0.255813 Eh
Thermal correction to Enthalpy 0.256757 Eh
Thermal correction to Gibbs Free Energy 0.197265 Eh
Sum of electronic and zero-point Energies -1445.244053 Eh
Sum of electronic and thermal Energies -1445.229123 Eh
Sum of electronic and thermal Enthalpies -1445.228179 Eh
Sum of electronic and thermal Free Energies -1445.287671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1877 2.3886 0.0016 2.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5037 -113.5396 -111.8960 6.3982 -2.3425 0.0384

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