GENERAL INFO

Title: 000093582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 4 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: -1163.41364482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8667 -5.0537 -1.8203 5.6867

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6901 -118.0067 -106.6918 6.2933 -2.5546 4.5753

JOB |

Energies

Energy Value Units
SCF Done: -1163.41357027 Eh
Zero-point correction 0.235657 Eh
Thermal correction to Energy 0.253395 Eh
Thermal correction to Enthalpy 0.254339 Eh
Thermal correction to Gibbs Free Energy 0.188295 Eh
Sum of electronic and zero-point Energies -1163.177914 Eh
Sum of electronic and thermal Energies -1163.160175 Eh
Sum of electronic and thermal Enthalpies -1163.159231 Eh
Sum of electronic and thermal Free Energies -1163.225275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7451 4.9265 -0.7209 5.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8034 -115.5427 -110.8109 -0.6992 -0.5228 -6.5535

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