GENERAL INFO

Title: 000181104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -1429.42867820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3131 -4.7285 0.3028 4.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8612 -83.8118 -77.9171 2.9346 0.7335 0.6784

JOB |

Energies

Energy Value Units
SCF Done: -1429.42865217 Eh
Zero-point correction 0.165636 Eh
Thermal correction to Energy 0.179491 Eh
Thermal correction to Enthalpy 0.180435 Eh
Thermal correction to Gibbs Free Energy 0.120654 Eh
Sum of electronic and zero-point Energies -1429.263016 Eh
Sum of electronic and thermal Energies -1429.249161 Eh
Sum of electronic and thermal Enthalpies -1429.248217 Eh
Sum of electronic and thermal Free Energies -1429.307999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2160 4.5507 0.6056 4.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1247 -77.8916 -78.0059 3.4318 -0.5245 -1.1542

Report data Creative Commons License
This HTML file Creative Commons License