GENERAL INFO

Title: 000219220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129063
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: -1089.26200181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7843 0.0137 4.9954 5.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0056 -101.7667 -120.6474 -0.0077 -1.4752 -0.0375

JOB |

Energies

Energy Value Units
SCF Done: -1089.26200452 Eh
Zero-point correction 0.239432 Eh
Thermal correction to Energy 0.255358 Eh
Thermal correction to Enthalpy 0.256302 Eh
Thermal correction to Gibbs Free Energy 0.191882 Eh
Sum of electronic and zero-point Energies -1089.022572 Eh
Sum of electronic and thermal Energies -1089.006647 Eh
Sum of electronic and thermal Enthalpies -1089.005702 Eh
Sum of electronic and thermal Free Energies -1089.070123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8215 -0.0115 -4.9744 5.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2668 -101.7668 -120.0392 0.0008 1.0640 -0.0288

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