GENERAL INFO

Title: 000104704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 3 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: -1103.12259454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6359 0.5972 -2.7009 5.3985

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4030 -90.1754 -101.7993 7.1608 -8.1169 0.9885

JOB |

Energies

Energy Value Units
SCF Done: -1103.12257007 Eh
Zero-point correction 0.197341 Eh
Thermal correction to Energy 0.213157 Eh
Thermal correction to Enthalpy 0.214102 Eh
Thermal correction to Gibbs Free Energy 0.153302 Eh
Sum of electronic and zero-point Energies -1102.925229 Eh
Sum of electronic and thermal Energies -1102.909413 Eh
Sum of electronic and thermal Enthalpies -1102.908468 Eh
Sum of electronic and thermal Free Energies -1102.969269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6406 -0.3516 2.7364 5.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8435 -90.6555 -101.5788 -7.6027 7.8682 -0.1617

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