GENERAL INFO

Title: 000177955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 3 S 1
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: -1088.46022015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8356 1.7334 0.5503 4.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1815 -96.6131 -110.5321 -8.1423 6.0663 0.4809

JOB |

Energies

Energy Value Units
SCF Done: -1088.46017778 Eh
Zero-point correction 0.230780 Eh
Thermal correction to Energy 0.247833 Eh
Thermal correction to Enthalpy 0.248778 Eh
Thermal correction to Gibbs Free Energy 0.182666 Eh
Sum of electronic and zero-point Energies -1088.229398 Eh
Sum of electronic and thermal Energies -1088.212344 Eh
Sum of electronic and thermal Enthalpies -1088.211400 Eh
Sum of electronic and thermal Free Energies -1088.277512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8066 -1.7003 0.7985 4.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4299 -97.0086 -109.5579 -10.1192 -4.6720 -2.7627

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