GENERAL INFO

Title: 000238672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O2S
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: -1083.47118246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6094 -0.5615 1.2135 2.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6987 -105.9284 -96.8280 5.8094 0.0042 4.6587

JOB |

Energies

Energy Value Units
SCF Done: -1083.47113864 Eh
Zero-point correction 0.215123 Eh
Thermal correction to Energy 0.229918 Eh
Thermal correction to Enthalpy 0.230862 Eh
Thermal correction to Gibbs Free Energy 0.170835 Eh
Sum of electronic and zero-point Energies -1083.256016 Eh
Sum of electronic and thermal Energies -1083.241221 Eh
Sum of electronic and thermal Enthalpies -1083.240276 Eh
Sum of electronic and thermal Free Energies -1083.300304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7941 0.6641 0.5900 2.9319

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8405 -109.0369 -94.5038 4.8786 0.1434 -1.5380

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