GENERAL INFO

Title: 000123386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91392
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: -687.557028666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8613 -0.1219 -0.1823 1.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3480 -57.1026 -57.0706 2.9185 -0.0456 -0.2071

JOB |

Energies

Energy Value Units
SCF Done: -687.557019778 Eh
Zero-point correction 0.160228 Eh
Thermal correction to Energy 0.169244 Eh
Thermal correction to Enthalpy 0.170188 Eh
Thermal correction to Gibbs Free Energy 0.125776 Eh
Sum of electronic and zero-point Energies -687.396791 Eh
Sum of electronic and thermal Energies -687.387776 Eh
Sum of electronic and thermal Enthalpies -687.386832 Eh
Sum of electronic and thermal Free Energies -687.431244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8717 0.0610 0.0792 1.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4534 -56.9084 -57.0259 -2.6754 -0.0935 0.0142

Report data Creative Commons License
This HTML file Creative Commons License