GENERAL INFO

Title: 000288486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184134
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: -1089.40117398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7767 -0.4089 -0.1990 0.9000

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6672 -100.2461 -108.1506 5.2804 0.9713 -5.9909

JOB |

Energies

Energy Value Units
SCF Done: -1089.40114592 Eh
Zero-point correction 0.241473 Eh
Thermal correction to Energy 0.257317 Eh
Thermal correction to Enthalpy 0.258261 Eh
Thermal correction to Gibbs Free Energy 0.197953 Eh
Sum of electronic and zero-point Energies -1089.159673 Eh
Sum of electronic and thermal Energies -1089.143829 Eh
Sum of electronic and thermal Enthalpies -1089.142885 Eh
Sum of electronic and thermal Free Energies -1089.203193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7736 -0.3206 -0.3297 0.9000

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5204 -97.1189 -111.2273 4.6460 2.7609 -1.7953

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