GENERAL INFO

Title: 000226457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N6O2S
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: -1730.28538646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2365 9.1887 3.3367 12.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9359 -192.2908 -182.6968 8.7362 -6.5556 -16.5833

JOB |

Energies

Energy Value Units
SCF Done: -1730.28536251 Eh
Zero-point correction 0.472156 Eh
Thermal correction to Energy 0.504665 Eh
Thermal correction to Enthalpy 0.505609 Eh
Thermal correction to Gibbs Free Energy 0.402199 Eh
Sum of electronic and zero-point Energies -1729.813207 Eh
Sum of electronic and thermal Energies -1729.780698 Eh
Sum of electronic and thermal Enthalpies -1729.779754 Eh
Sum of electronic and thermal Free Energies -1729.883164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5049 -7.9885 -3.4315 12.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0646 -186.6822 -186.6847 -22.1180 -9.9838 -15.8863

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