GENERAL INFO

Title: 000245729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NOS
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: -1029.12254275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3962 -2.3713 1.1795 2.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3338 -100.2639 -103.3092 4.4921 1.0409 -1.8336

JOB |

Energies

Energy Value Units
SCF Done: -1029.12254120 Eh
Zero-point correction 0.203371 Eh
Thermal correction to Energy 0.217219 Eh
Thermal correction to Enthalpy 0.218163 Eh
Thermal correction to Gibbs Free Energy 0.161314 Eh
Sum of electronic and zero-point Energies -1028.919170 Eh
Sum of electronic and thermal Energies -1028.905322 Eh
Sum of electronic and thermal Enthalpies -1028.904378 Eh
Sum of electronic and thermal Free Energies -1028.961227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3005 2.4718 0.9855 2.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4270 -100.8006 -103.6356 5.3564 -0.6539 1.4405

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