GENERAL INFO

Title: 000085338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54342
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: -1013.06016045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9801 -2.0416 -2.2782 4.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4188 -103.4519 -95.2497 -4.7116 -2.3687 -5.2581

JOB |

Energies

Energy Value Units
SCF Done: -1013.06018791 Eh
Zero-point correction 0.216034 Eh
Thermal correction to Energy 0.230193 Eh
Thermal correction to Enthalpy 0.231137 Eh
Thermal correction to Gibbs Free Energy 0.171858 Eh
Sum of electronic and zero-point Energies -1012.844154 Eh
Sum of electronic and thermal Energies -1012.829995 Eh
Sum of electronic and thermal Enthalpies -1012.829051 Eh
Sum of electronic and thermal Free Energies -1012.888330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6430 -0.0269 3.3547 4.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4663 -94.8005 -104.1194 2.3323 2.4186 -4.8233

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