GENERAL INFO

Title: 000066287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 O 1 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: -1013.06828761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5164 3.2108 -0.4993 5.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6498 -94.0361 -96.9987 0.1946 -1.4205 -0.4746

JOB |

Energies

Energy Value Units
SCF Done: -1013.06827547 Eh
Zero-point correction 0.215164 Eh
Thermal correction to Energy 0.229804 Eh
Thermal correction to Enthalpy 0.230748 Eh
Thermal correction to Gibbs Free Energy 0.170425 Eh
Sum of electronic and zero-point Energies -1012.853111 Eh
Sum of electronic and thermal Energies -1012.838472 Eh
Sum of electronic and thermal Enthalpies -1012.837528 Eh
Sum of electronic and thermal Free Energies -1012.897850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5654 -3.1798 -0.0663 5.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8185 -93.2372 -96.9556 1.3186 0.1786 -0.1572

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