GENERAL INFO

Title: 000226456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N4O2S
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: -1617.30228426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5023 0.0218 0.0170 7.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7414 -190.9350 -168.3661 0.0558 0.0154 -2.3816

JOB |

Energies

Energy Value Units
SCF Done: -1617.30228530 Eh
Zero-point correction 0.394023 Eh
Thermal correction to Energy 0.421367 Eh
Thermal correction to Enthalpy 0.422311 Eh
Thermal correction to Gibbs Free Energy 0.331597 Eh
Sum of electronic and zero-point Energies -1616.908263 Eh
Sum of electronic and thermal Energies -1616.880918 Eh
Sum of electronic and thermal Enthalpies -1616.879974 Eh
Sum of electronic and thermal Free Energies -1616.970689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5023 -0.0157 0.0151 7.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2096 -191.1202 -168.1824 0.0552 -0.0051 1.2288

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