GENERAL INFO

Title: 000124044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 O 4 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: -1966.70335345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4011 -2.5252 1.4702 3.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1697 -116.8623 -143.2563 -0.1250 -1.3946 4.0586

JOB |

Energies

Energy Value Units
SCF Done: -1966.70329621 Eh
Zero-point correction 0.371460 Eh
Thermal correction to Energy 0.398036 Eh
Thermal correction to Enthalpy 0.398980 Eh
Thermal correction to Gibbs Free Energy 0.310978 Eh
Sum of electronic and zero-point Energies -1966.331836 Eh
Sum of electronic and thermal Energies -1966.305260 Eh
Sum of electronic and thermal Enthalpies -1966.304316 Eh
Sum of electronic and thermal Free Energies -1966.392318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1618 -1.9463 -2.4179 3.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9384 -117.9734 -141.2802 -6.6458 -3.5647 -3.2356

Report data Creative Commons License
This HTML file Creative Commons License