GENERAL INFO

Title: 000211138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12OS
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: -860.840203087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6125 0.4613 -0.6549 1.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3174 -75.7165 -84.1931 2.8905 -2.2335 6.1366

JOB |

Energies

Energy Value Units
SCF Done: -860.840172275 Eh
Zero-point correction 0.193812 Eh
Thermal correction to Energy 0.205492 Eh
Thermal correction to Enthalpy 0.206436 Eh
Thermal correction to Gibbs Free Energy 0.153641 Eh
Sum of electronic and zero-point Energies -860.646360 Eh
Sum of electronic and thermal Energies -860.634681 Eh
Sum of electronic and thermal Enthalpies -860.633736 Eh
Sum of electronic and thermal Free Energies -860.686531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5688 -0.5584 -0.6185 1.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0429 -77.1772 -82.0778 3.8583 3.0413 -6.6726

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