GENERAL INFO

Title: 000225629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13NS
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: -1145.42037207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4464 -0.1565 0.1304 0.4907

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9735 -113.5911 -126.3699 1.4451 -0.9858 7.7107

JOB |

Energies

Energy Value Units
SCF Done: -1145.42033315 Eh
Zero-point correction 0.251465 Eh
Thermal correction to Energy 0.267301 Eh
Thermal correction to Enthalpy 0.268245 Eh
Thermal correction to Gibbs Free Energy 0.206550 Eh
Sum of electronic and zero-point Energies -1145.168868 Eh
Sum of electronic and thermal Energies -1145.153033 Eh
Sum of electronic and thermal Enthalpies -1145.152088 Eh
Sum of electronic and thermal Free Energies -1145.213783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4402 0.1045 0.1899 0.4907

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2594 -110.0332 -129.9912 0.0451 1.5660 0.7473

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