GENERAL INFO

Title: 000136105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -748.860660929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2222 -0.0085 -0.0004 2.2222

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5654 -64.5686 -68.3793 -0.0386 -0.0010 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -748.860660925 Eh
Zero-point correction 0.211889 Eh
Thermal correction to Energy 0.219561 Eh
Thermal correction to Enthalpy 0.220505 Eh
Thermal correction to Gibbs Free Energy 0.180121 Eh
Sum of electronic and zero-point Energies -748.648772 Eh
Sum of electronic and thermal Energies -748.641100 Eh
Sum of electronic and thermal Enthalpies -748.640156 Eh
Sum of electronic and thermal Free Energies -748.680540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2222 0.0002 0.0000 2.2222

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7248 -64.5685 -68.3793 0.0003 0.0000 -0.0003

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