GENERAL INFO

Title: 000125463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 1 S 1
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: -648.308395561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2101 4.0548 -0.3990 4.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6982 -52.8158 -50.6204 -6.7851 -0.2278 0.1005

JOB |

Energies

Energy Value Units
SCF Done: -648.308408322 Eh
Zero-point correction 0.132116 Eh
Thermal correction to Energy 0.139533 Eh
Thermal correction to Enthalpy 0.140477 Eh
Thermal correction to Gibbs Free Energy 0.100388 Eh
Sum of electronic and zero-point Energies -648.176292 Eh
Sum of electronic and thermal Energies -648.168875 Eh
Sum of electronic and thermal Enthalpies -648.167931 Eh
Sum of electronic and thermal Free Energies -648.208020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0841 4.1126 0.4774 4.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5721 -52.0778 -50.6316 6.6662 -0.0811 -0.1501

Report data Creative Commons License
This HTML file Creative Commons License