GENERAL INFO

Title: 000275878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O2S
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: -1090.42075419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6488 4.7796 4.0406 6.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9301 -114.5184 -113.0237 0.1430 -0.5165 -7.2752

JOB |

Energies

Energy Value Units
SCF Done: -1090.42070713 Eh
Zero-point correction 0.263818 Eh
Thermal correction to Energy 0.277834 Eh
Thermal correction to Enthalpy 0.278778 Eh
Thermal correction to Gibbs Free Energy 0.222449 Eh
Sum of electronic and zero-point Energies -1090.156889 Eh
Sum of electronic and thermal Energies -1090.142874 Eh
Sum of electronic and thermal Enthalpies -1090.141929 Eh
Sum of electronic and thermal Free Energies -1090.198259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7021 -5.8991 -2.0468 6.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8987 -118.6607 -107.9038 0.0140 0.8666 -4.2171

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