GENERAL INFO

Title: 000290590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O3S
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: -1088.28639514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3857 7.4786 0.0005 7.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9357 -112.6056 -109.1893 -5.9767 -0.0012 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1088.28622480 Eh
Zero-point correction 0.235505 Eh
Thermal correction to Energy 0.249154 Eh
Thermal correction to Enthalpy 0.250098 Eh
Thermal correction to Gibbs Free Energy 0.195740 Eh
Sum of electronic and zero-point Energies -1088.050719 Eh
Sum of electronic and thermal Energies -1088.037071 Eh
Sum of electronic and thermal Enthalpies -1088.036127 Eh
Sum of electronic and thermal Free Energies -1088.090485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6548 7.4593 -0.0005 7.4880

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0802 -107.3831 -109.1883 9.1676 -0.0012 -0.0006

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