GENERAL INFO

Title: 000082298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 N 1 S 1
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: -1183.53170117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4444 -2.3357 -0.6768 2.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3643 -112.0283 -137.7605 5.6736 1.6782 -2.4000

JOB |

Energies

Energy Value Units
SCF Done: -1183.53168765 Eh
Zero-point correction 0.261884 Eh
Thermal correction to Energy 0.277361 Eh
Thermal correction to Enthalpy 0.278305 Eh
Thermal correction to Gibbs Free Energy 0.219048 Eh
Sum of electronic and zero-point Energies -1183.269804 Eh
Sum of electronic and thermal Energies -1183.254327 Eh
Sum of electronic and thermal Enthalpies -1183.253382 Eh
Sum of electronic and thermal Free Energies -1183.312639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3721 2.3694 0.5987 2.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8219 -111.2001 -137.5163 -5.4166 -1.6391 -3.0471

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