GENERAL INFO

Title: 000232437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N4O2S
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: -1619.74633428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4349 -8.3121 -0.3834 9.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3273 -191.3655 -172.6081 7.9657 -3.9962 -13.5030

JOB |

Energies

Energy Value Units
SCF Done: -1619.74619400 Eh
Zero-point correction 0.440590 Eh
Thermal correction to Energy 0.469642 Eh
Thermal correction to Enthalpy 0.470586 Eh
Thermal correction to Gibbs Free Energy 0.377258 Eh
Sum of electronic and zero-point Energies -1619.305604 Eh
Sum of electronic and thermal Energies -1619.276552 Eh
Sum of electronic and thermal Enthalpies -1619.275608 Eh
Sum of electronic and thermal Free Energies -1619.368936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8812 -8.7973 0.3038 9.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7652 -180.4537 -172.5764 12.7331 -11.1689 10.7426

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