GENERAL INFO

Title: 000251362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155074
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: -1145.45680963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5033 2.0573 -0.0296 2.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2536 -106.9125 -131.4159 -0.8098 -0.0365 -0.1671

JOB |

Energies

Energy Value Units
SCF Done: -1145.45680817 Eh
Zero-point correction 0.252615 Eh
Thermal correction to Energy 0.268494 Eh
Thermal correction to Enthalpy 0.269439 Eh
Thermal correction to Gibbs Free Energy 0.208389 Eh
Sum of electronic and zero-point Energies -1145.204193 Eh
Sum of electronic and thermal Energies -1145.188314 Eh
Sum of electronic and thermal Enthalpies -1145.187370 Eh
Sum of electronic and thermal Free Energies -1145.248419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4987 2.0609 0.0022 2.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1034 -106.4078 -131.4163 0.4934 0.0006 0.0030

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