GENERAL INFO

Title: 000142025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -633.454542447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0646 -1.4884 0.8091 1.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1344 -54.2161 -51.8638 -3.3913 1.0222 -1.3261

JOB |

Energies

Energy Value Units
SCF Done: -633.454519775 Eh
Zero-point correction 0.163078 Eh
Thermal correction to Energy 0.173150 Eh
Thermal correction to Enthalpy 0.174094 Eh
Thermal correction to Gibbs Free Energy 0.126280 Eh
Sum of electronic and zero-point Energies -633.291442 Eh
Sum of electronic and thermal Energies -633.281370 Eh
Sum of electronic and thermal Enthalpies -633.280425 Eh
Sum of electronic and thermal Free Energies -633.328240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1210 1.6221 0.4773 1.6951

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3573 -53.0853 -52.5090 -3.4955 -0.0301 1.7100

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