GENERAL INFO

Title: 000296638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12OS
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: -784.718671090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4492 0.5318 -1.5882 2.9671

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9153 -61.4721 -69.2462 -1.0868 -2.2387 2.8101

JOB |

Energies

Energy Value Units
SCF Done: -784.718699441 Eh
Zero-point correction 0.184606 Eh
Thermal correction to Energy 0.193436 Eh
Thermal correction to Enthalpy 0.194380 Eh
Thermal correction to Gibbs Free Energy 0.151463 Eh
Sum of electronic and zero-point Energies -784.534094 Eh
Sum of electronic and thermal Energies -784.525263 Eh
Sum of electronic and thermal Enthalpies -784.524319 Eh
Sum of electronic and thermal Free Energies -784.567236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4804 0.4397 -1.5672 2.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4831 -61.2765 -68.9259 -0.5460 -2.7212 2.5695

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