GENERAL INFO

Title: 000142016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 S 3
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: -1660.19390772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 5.2604 0.3450 5.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0153 -117.2152 -114.8085 0.0013 0.0005 -0.6880

JOB |

Energies

Energy Value Units
SCF Done: -1660.19389127 Eh
Zero-point correction 0.249762 Eh
Thermal correction to Energy 0.265857 Eh
Thermal correction to Enthalpy 0.266801 Eh
Thermal correction to Gibbs Free Energy 0.206240 Eh
Sum of electronic and zero-point Energies -1659.944129 Eh
Sum of electronic and thermal Energies -1659.928035 Eh
Sum of electronic and thermal Enthalpies -1659.927090 Eh
Sum of electronic and thermal Free Energies -1659.987652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 5.2666 -0.2231 5.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0132 -112.8164 -114.5970 -0.0001 -0.0001 -1.5986

Report data Creative Commons License
This HTML file Creative Commons License