GENERAL INFO

Title: 000190734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 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: -1158.57538963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0423 2.9478 0.0653 3.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9604 -98.4220 -108.8473 2.4082 -0.6484 -0.3631

JOB |

Energies

Energy Value Units
SCF Done: -1158.57538030 Eh
Zero-point correction 0.217660 Eh
Thermal correction to Energy 0.234276 Eh
Thermal correction to Enthalpy 0.235220 Eh
Thermal correction to Gibbs Free Energy 0.172086 Eh
Sum of electronic and zero-point Energies -1158.357721 Eh
Sum of electronic and thermal Energies -1158.341105 Eh
Sum of electronic and thermal Enthalpies -1158.340161 Eh
Sum of electronic and thermal Free Energies -1158.403294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1878 2.8409 0.0902 3.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5767 -97.6362 -108.8604 1.9132 -0.5455 -0.3313

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