GENERAL INFO

Title: 000292060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10N2S
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: -665.527532811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7922 0.9810 -1.0204 1.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3649 -50.2877 -53.3440 -0.8376 -3.6657 -3.2678

JOB |

Energies

Energy Value Units
SCF Done: -665.527541437 Eh
Zero-point correction 0.139868 Eh
Thermal correction to Energy 0.150084 Eh
Thermal correction to Enthalpy 0.151028 Eh
Thermal correction to Gibbs Free Energy 0.103997 Eh
Sum of electronic and zero-point Energies -665.387674 Eh
Sum of electronic and thermal Energies -665.377458 Eh
Sum of electronic and thermal Enthalpies -665.376514 Eh
Sum of electronic and thermal Free Energies -665.423544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0765 -0.9415 1.3188 1.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8654 -48.8477 -52.8094 5.0269 2.9577 -2.1237

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