GENERAL INFO

Title: 000289145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O2S
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: -1089.32410610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1693 -4.2970 0.5224 4.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3603 -109.9974 -101.8241 3.9795 -3.5085 -0.6259

JOB |

Energies

Energy Value Units
SCF Done: -1089.32412214 Eh
Zero-point correction 0.239964 Eh
Thermal correction to Energy 0.256529 Eh
Thermal correction to Enthalpy 0.257473 Eh
Thermal correction to Gibbs Free Energy 0.192704 Eh
Sum of electronic and zero-point Energies -1089.084158 Eh
Sum of electronic and thermal Energies -1089.067593 Eh
Sum of electronic and thermal Enthalpies -1089.066649 Eh
Sum of electronic and thermal Free Energies -1089.131418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4531 3.5994 -1.0622 4.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3465 -108.1087 -103.4978 2.5374 3.0729 2.4618

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