GENERAL INFO

Title: 000287575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12OS
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: -746.646661953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9730 -4.5405 0.0635 4.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0637 -64.8588 -64.2371 -6.4178 1.5167 0.8293

JOB |

Energies

Energy Value Units
SCF Done: -746.646658840 Eh
Zero-point correction 0.171258 Eh
Thermal correction to Energy 0.182602 Eh
Thermal correction to Enthalpy 0.183547 Eh
Thermal correction to Gibbs Free Energy 0.131633 Eh
Sum of electronic and zero-point Energies -746.475401 Eh
Sum of electronic and thermal Energies -746.464056 Eh
Sum of electronic and thermal Enthalpies -746.463112 Eh
Sum of electronic and thermal Free Energies -746.515026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1083 -4.5085 0.1057 4.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2261 -64.8597 -64.2165 -7.3577 1.5773 0.8355

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