GENERAL INFO

Title: 000136096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -671.539025066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2602 0.1248 -1.7545 2.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7544 -53.2068 -59.6825 -0.8833 2.5200 0.1087

JOB |

Energies

Energy Value Units
SCF Done: -671.539011206 Eh
Zero-point correction 0.175343 Eh
Thermal correction to Energy 0.182570 Eh
Thermal correction to Enthalpy 0.183514 Eh
Thermal correction to Gibbs Free Energy 0.143866 Eh
Sum of electronic and zero-point Energies -671.363668 Eh
Sum of electronic and thermal Energies -671.356442 Eh
Sum of electronic and thermal Enthalpies -671.355497 Eh
Sum of electronic and thermal Free Energies -671.395145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8966 -0.0004 1.0412 2.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1504 -53.0816 -57.4040 0.0079 -1.0001 -0.0015

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