GENERAL INFO

Title: 000221211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O2S
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: -1085.64558055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6326 -0.0038 -5.2438 10.1005

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4703 -97.5615 -107.6325 3.4433 -15.7443 1.2138

JOB |

Energies

Energy Value Units
SCF Done: -1085.64556956 Eh
Zero-point correction 0.256343 Eh
Thermal correction to Energy 0.273047 Eh
Thermal correction to Enthalpy 0.273991 Eh
Thermal correction to Gibbs Free Energy 0.211974 Eh
Sum of electronic and zero-point Energies -1085.389227 Eh
Sum of electronic and thermal Energies -1085.372522 Eh
Sum of electronic and thermal Enthalpies -1085.371578 Eh
Sum of electronic and thermal Free Energies -1085.433595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5285 0.5102 5.3868 10.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1149 -97.3232 -108.3536 -2.7589 14.6538 0.5596

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