GENERAL INFO

Title: 000153296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1086.05949635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5852 -4.6975 -0.9907 7.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4947 -102.5530 -94.4088 0.6107 4.4833 -2.7910

JOB |

Energies

Energy Value Units
SCF Done: -1086.05946455 Eh
Zero-point correction 0.200689 Eh
Thermal correction to Energy 0.217007 Eh
Thermal correction to Enthalpy 0.217951 Eh
Thermal correction to Gibbs Free Energy 0.151562 Eh
Sum of electronic and zero-point Energies -1085.858775 Eh
Sum of electronic and thermal Energies -1085.842457 Eh
Sum of electronic and thermal Enthalpies -1085.841513 Eh
Sum of electronic and thermal Free Energies -1085.907903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5637 -4.7176 -1.0171 7.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8874 -101.6761 -93.4927 -3.9360 3.6427 -1.7132

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