GENERAL INFO

Title: 000213450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H10NPS2
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: -1311.97493409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9148 -2.5524 1.4695 3.0840

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6546 -73.5453 -61.3472 4.2165 1.0871 -1.4827

JOB |

Energies

Energy Value Units
SCF Done: -1311.97495114 Eh
Zero-point correction 0.132698 Eh
Thermal correction to Energy 0.144268 Eh
Thermal correction to Enthalpy 0.145212 Eh
Thermal correction to Gibbs Free Energy 0.094684 Eh
Sum of electronic and zero-point Energies -1311.842253 Eh
Sum of electronic and thermal Energies -1311.830683 Eh
Sum of electronic and thermal Enthalpies -1311.829739 Eh
Sum of electronic and thermal Free Energies -1311.880267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7337 -2.4152 1.7723 3.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3380 -72.6816 -61.6672 5.7146 0.3404 0.5708

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