GENERAL INFO

Title: 000085004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 1 S 2
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: -1124.78097304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2985 -0.0010 0.2556 4.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0820 -72.7828 -78.3925 0.0042 -1.8200 0.0108

JOB |

Energies

Energy Value Units
SCF Done: -1124.78097250 Eh
Zero-point correction 0.192160 Eh
Thermal correction to Energy 0.202110 Eh
Thermal correction to Enthalpy 0.203054 Eh
Thermal correction to Gibbs Free Energy 0.155451 Eh
Sum of electronic and zero-point Energies -1124.588813 Eh
Sum of electronic and thermal Energies -1124.578863 Eh
Sum of electronic and thermal Enthalpies -1124.577919 Eh
Sum of electronic and thermal Free Energies -1124.625522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2956 0.0005 -0.3011 4.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4822 -72.7828 -78.3753 -0.0020 -1.7356 -0.0010

Report data Creative Commons License
This HTML file Creative Commons License