GENERAL INFO

Title: 000242233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O2S
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: -1082.25043221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6562 2.8916 -0.6726 5.5222

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1812 -101.3839 -100.2503 3.5701 0.8496 -3.1868

JOB |

Energies

Energy Value Units
SCF Done: -1082.25041733 Eh
Zero-point correction 0.191141 Eh
Thermal correction to Energy 0.205813 Eh
Thermal correction to Enthalpy 0.206757 Eh
Thermal correction to Gibbs Free Energy 0.148056 Eh
Sum of electronic and zero-point Energies -1082.059276 Eh
Sum of electronic and thermal Energies -1082.044604 Eh
Sum of electronic and thermal Enthalpies -1082.043660 Eh
Sum of electronic and thermal Free Energies -1082.102361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5690 -3.0687 0.4494 5.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0913 -97.3426 -103.3662 2.9986 -0.0676 2.9655

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