GENERAL INFO

Title: 000055734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 N 5 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: -1597.28597855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3809 7.1588 -0.1533 7.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6511 -163.1852 -191.1034 -5.7101 20.8683 -0.3397

JOB |

Energies

Energy Value Units
SCF Done: -1597.28597782 Eh
Zero-point correction 0.398187 Eh
Thermal correction to Energy 0.423924 Eh
Thermal correction to Enthalpy 0.424868 Eh
Thermal correction to Gibbs Free Energy 0.338984 Eh
Sum of electronic and zero-point Energies -1596.887791 Eh
Sum of electronic and thermal Energies -1596.862054 Eh
Sum of electronic and thermal Enthalpies -1596.861110 Eh
Sum of electronic and thermal Free Energies -1596.946994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2941 7.1759 -0.1023 7.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0682 -163.2255 -190.8881 -6.6417 21.0375 0.0126

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