GENERAL INFO

Title: 000168014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -1048.04478945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1275 -3.8270 -0.2841 5.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5046 -96.0696 -91.6888 -3.7291 -10.5622 -5.3015

JOB |

Energies

Energy Value Units
SCF Done: -1048.04484260 Eh
Zero-point correction 0.196090 Eh
Thermal correction to Energy 0.211649 Eh
Thermal correction to Enthalpy 0.212593 Eh
Thermal correction to Gibbs Free Energy 0.151047 Eh
Sum of electronic and zero-point Energies -1047.848753 Eh
Sum of electronic and thermal Energies -1047.833194 Eh
Sum of electronic and thermal Enthalpies -1047.832250 Eh
Sum of electronic and thermal Free Energies -1047.893796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2290 3.6586 0.7006 5.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6433 -97.7914 -89.5542 -6.0291 8.9789 3.1022

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