GENERAL INFO

Title: 000064067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 4 O 1 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: -1463.71982878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2771 -0.4448 1.8886 1.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1499 -146.9682 -163.3849 -7.2103 11.2017 -4.0794

JOB |

Energies

Energy Value Units
SCF Done: -1463.71980932 Eh
Zero-point correction 0.336972 Eh
Thermal correction to Energy 0.360013 Eh
Thermal correction to Enthalpy 0.360957 Eh
Thermal correction to Gibbs Free Energy 0.281074 Eh
Sum of electronic and zero-point Energies -1463.382837 Eh
Sum of electronic and thermal Energies -1463.359797 Eh
Sum of electronic and thermal Enthalpies -1463.358853 Eh
Sum of electronic and thermal Free Energies -1463.438735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3351 0.4955 1.8666 1.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0024 -146.2433 -164.3620 -8.0735 -8.9911 3.8871

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