GENERAL INFO

Title: 000153549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 4 O 2 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: -1617.22575180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9060 -4.6945 1.0804 10.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.3068 -146.6397 -170.7285 -19.7281 -12.3451 2.8186

JOB |

Energies

Energy Value Units
SCF Done: -1617.22569560 Eh
Zero-point correction 0.394438 Eh
Thermal correction to Energy 0.422395 Eh
Thermal correction to Enthalpy 0.423339 Eh
Thermal correction to Gibbs Free Energy 0.332847 Eh
Sum of electronic and zero-point Energies -1616.831258 Eh
Sum of electronic and thermal Energies -1616.803301 Eh
Sum of electronic and thermal Enthalpies -1616.802356 Eh
Sum of electronic and thermal Free Energies -1616.892849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5187 -3.0527 -1.6154 10.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.7142 -156.9169 -171.6158 34.9466 -11.6378 0.9979

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