GENERAL INFO

Title: 000178989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1124.29964196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6305 1.5654 1.3819 3.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7129 -95.7007 -102.7297 4.4448 3.8908 3.0707

JOB |

Energies

Energy Value Units
SCF Done: -1124.29961280 Eh
Zero-point correction 0.206105 Eh
Thermal correction to Energy 0.222911 Eh
Thermal correction to Enthalpy 0.223855 Eh
Thermal correction to Gibbs Free Energy 0.160564 Eh
Sum of electronic and zero-point Energies -1124.093508 Eh
Sum of electronic and thermal Energies -1124.076702 Eh
Sum of electronic and thermal Enthalpies -1124.075757 Eh
Sum of electronic and thermal Free Energies -1124.139048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8536 1.7675 0.1248 3.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6782 -93.7299 -102.7000 5.1420 -0.1111 -3.3702

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