GENERAL INFO

Title: 000136393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -687.568223406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1597 1.9957 0.1279 4.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5244 -57.0980 -57.0840 -3.7151 -0.2640 -0.0236

JOB |

Energies

Energy Value Units
SCF Done: -687.568231744 Eh
Zero-point correction 0.157750 Eh
Thermal correction to Energy 0.168122 Eh
Thermal correction to Enthalpy 0.169066 Eh
Thermal correction to Gibbs Free Energy 0.120630 Eh
Sum of electronic and zero-point Energies -687.410482 Eh
Sum of electronic and thermal Energies -687.400110 Eh
Sum of electronic and thermal Enthalpies -687.399166 Eh
Sum of electronic and thermal Free Energies -687.447602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5294 -0.8909 -0.0037 4.6162

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8646 -55.7040 -57.0809 -0.1732 0.0000 0.0028

Report data Creative Commons License
This HTML file Creative Commons License