GENERAL INFO

Title: 000289293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O4S
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: -1124.16463389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1053 -2.0023 -2.2771 7.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1426 -98.0704 -100.2933 -0.5883 -0.9551 -6.9005

JOB |

Energies

Energy Value Units
SCF Done: -1124.16460779 Eh
Zero-point correction 0.211736 Eh
Thermal correction to Energy 0.225925 Eh
Thermal correction to Enthalpy 0.226869 Eh
Thermal correction to Gibbs Free Energy 0.168522 Eh
Sum of electronic and zero-point Energies -1123.952872 Eh
Sum of electronic and thermal Energies -1123.938683 Eh
Sum of electronic and thermal Enthalpies -1123.937739 Eh
Sum of electronic and thermal Free Energies -1123.996086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0845 0.0176 -3.0803 7.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9321 -92.1958 -105.9667 -0.1280 -0.3168 0.0323

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