GENERAL INFO

Title: 000264041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O3S
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: -1158.48073938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7202 0.7926 -3.4845 6.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7151 -112.4360 -107.4219 -10.0097 -2.3842 6.9073

JOB |

Energies

Energy Value Units
SCF Done: -1158.48065879 Eh
Zero-point correction 0.217256 Eh
Thermal correction to Energy 0.231988 Eh
Thermal correction to Enthalpy 0.232933 Eh
Thermal correction to Gibbs Free Energy 0.174015 Eh
Sum of electronic and zero-point Energies -1158.263403 Eh
Sum of electronic and thermal Energies -1158.248670 Eh
Sum of electronic and thermal Enthalpies -1158.247726 Eh
Sum of electronic and thermal Free Energies -1158.306644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3144 -3.7172 1.8508 6.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0043 -108.0480 -108.7597 2.7522 8.4654 6.7599

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