GENERAL INFO

Title: 000273717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O2S
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: -1088.06732225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4886 6.9007 0.0015 6.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3294 -111.5378 -119.0566 -0.1399 0.0008 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1088.06734389 Eh
Zero-point correction 0.219016 Eh
Thermal correction to Energy 0.234265 Eh
Thermal correction to Enthalpy 0.235209 Eh
Thermal correction to Gibbs Free Energy 0.177120 Eh
Sum of electronic and zero-point Energies -1087.848328 Eh
Sum of electronic and thermal Energies -1087.833079 Eh
Sum of electronic and thermal Enthalpies -1087.832135 Eh
Sum of electronic and thermal Free Energies -1087.890224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9715 6.8497 0.0000 6.9183

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4017 -109.0206 -119.0569 1.8029 0.0008 -0.0001

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