GENERAL INFO

Title: 000086627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2 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: -1163.84206529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8975 -0.3726 -0.2591 9.9079

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1625 -111.1175 -132.1096 -1.1775 -0.5576 5.2440

JOB |

Energies

Energy Value Units
SCF Done: -1163.84208117 Eh
Zero-point correction 0.283469 Eh
Thermal correction to Energy 0.302691 Eh
Thermal correction to Enthalpy 0.303635 Eh
Thermal correction to Gibbs Free Energy 0.232605 Eh
Sum of electronic and zero-point Energies -1163.558612 Eh
Sum of electronic and thermal Energies -1163.539390 Eh
Sum of electronic and thermal Enthalpies -1163.538446 Eh
Sum of electronic and thermal Free Energies -1163.609476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8993 0.4132 0.0058 9.9079

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8344 -109.8805 -133.3360 -1.1311 0.1437 0.0057

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