GENERAL INFO

Title: 000284345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O2S
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: -1166.54031519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6121 1.3282 6.0041 6.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3891 -111.5839 -134.7250 -5.6372 -14.1549 -1.0119

JOB |

Energies

Energy Value Units
SCF Done: -1166.54027985 Eh
Zero-point correction 0.272978 Eh
Thermal correction to Energy 0.291420 Eh
Thermal correction to Enthalpy 0.292364 Eh
Thermal correction to Gibbs Free Energy 0.224813 Eh
Sum of electronic and zero-point Energies -1166.267302 Eh
Sum of electronic and thermal Energies -1166.248860 Eh
Sum of electronic and thermal Enthalpies -1166.247916 Eh
Sum of electronic and thermal Free Energies -1166.315467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5797 3.8554 -4.8017 6.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6643 -117.1775 -127.9278 9.9321 -10.3516 8.9944

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