GENERAL INFO

Title: 000286195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O2S
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: -1159.45435006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5980 -0.6083 0.1819 9.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8243 -109.1360 -108.8284 24.4367 15.3605 -3.5558

JOB |

Energies

Energy Value Units
SCF Done: -1159.45432278 Eh
Zero-point correction 0.224163 Eh
Thermal correction to Energy 0.240817 Eh
Thermal correction to Enthalpy 0.241761 Eh
Thermal correction to Gibbs Free Energy 0.177354 Eh
Sum of electronic and zero-point Energies -1159.230160 Eh
Sum of electronic and thermal Energies -1159.213506 Eh
Sum of electronic and thermal Enthalpies -1159.212561 Eh
Sum of electronic and thermal Free Energies -1159.276968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6108 0.1988 0.3462 9.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7283 -115.8173 -105.6679 -29.7729 3.5622 0.3052

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