GENERAL INFO

Title: 000029609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 S 4
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: -1943.98865744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 0.0100 1.2511 1.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6394 -113.5666 -111.9071 -8.2558 0.0134 0.0154

JOB |

Energies

Energy Value Units
SCF Done: -1943.98858253 Eh
Zero-point correction 0.232733 Eh
Thermal correction to Energy 0.248181 Eh
Thermal correction to Enthalpy 0.249125 Eh
Thermal correction to Gibbs Free Energy 0.189861 Eh
Sum of electronic and zero-point Energies -1943.755850 Eh
Sum of electronic and thermal Energies -1943.740401 Eh
Sum of electronic and thermal Enthalpies -1943.739457 Eh
Sum of electronic and thermal Free Energies -1943.798721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0058 -0.0080 -1.2510 1.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6023 -112.6076 -111.6648 9.2926 -0.0152 0.0082

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