GENERAL INFO

Title: 000243188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13NS
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: -1221.57839044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.5852 -0.0008 2.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1942 -110.1636 -145.4251 0.0000 0.0005 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1221.57839044 Eh
Zero-point correction 0.267055 Eh
Thermal correction to Energy 0.282299 Eh
Thermal correction to Enthalpy 0.283243 Eh
Thermal correction to Gibbs Free Energy 0.225295 Eh
Sum of electronic and zero-point Energies -1221.311335 Eh
Sum of electronic and thermal Energies -1221.296091 Eh
Sum of electronic and thermal Enthalpies -1221.295147 Eh
Sum of electronic and thermal Free Energies -1221.353095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.5852 0.0009 2.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1942 -109.8846 -145.4251 0.0000 -0.0005 0.0040

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