GENERAL INFO

Title: 000084568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 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: -1028.90357626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8657 0.7382 0.0000 2.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9691 -93.8387 -111.8600 5.7983 0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1028.90357509 Eh
Zero-point correction 0.192619 Eh
Thermal correction to Energy 0.204515 Eh
Thermal correction to Enthalpy 0.205460 Eh
Thermal correction to Gibbs Free Energy 0.154394 Eh
Sum of electronic and zero-point Energies -1028.710956 Eh
Sum of electronic and thermal Energies -1028.699060 Eh
Sum of electronic and thermal Enthalpies -1028.698115 Eh
Sum of electronic and thermal Free Energies -1028.749181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8139 -0.8575 0.0000 2.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3522 -94.7798 -111.8613 5.7543 -0.0002 0.0002

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