GENERAL INFO

Title: 000157970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -1162.64611178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1392 -1.5177 0.1174 1.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6640 -111.1890 -131.6965 6.1961 -0.4425 -1.4020

JOB |

Energies

Energy Value Units
SCF Done: -1162.64611053 Eh
Zero-point correction 0.260410 Eh
Thermal correction to Energy 0.277127 Eh
Thermal correction to Enthalpy 0.278071 Eh
Thermal correction to Gibbs Free Energy 0.212815 Eh
Sum of electronic and zero-point Energies -1162.385701 Eh
Sum of electronic and thermal Energies -1162.368984 Eh
Sum of electronic and thermal Enthalpies -1162.368040 Eh
Sum of electronic and thermal Free Energies -1162.433296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1458 -1.5215 0.0188 1.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7359 -110.5502 -131.7893 6.3637 0.2507 -0.0440

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