GENERAL INFO

Title: 000211307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17N3OS
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: -1484.56281649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7153 -0.1497 0.5377 1.8038

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2511 -158.5862 -164.1786 -18.0549 -5.0077 2.6603

JOB |

Energies

Energy Value Units
SCF Done: -1484.56269736 Eh
Zero-point correction 0.335730 Eh
Thermal correction to Energy 0.357408 Eh
Thermal correction to Enthalpy 0.358352 Eh
Thermal correction to Gibbs Free Energy 0.282017 Eh
Sum of electronic and zero-point Energies -1484.226968 Eh
Sum of electronic and thermal Energies -1484.205289 Eh
Sum of electronic and thermal Enthalpies -1484.204345 Eh
Sum of electronic and thermal Free Energies -1484.280681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7295 0.0674 0.5082 1.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2240 -161.0208 -164.6154 -17.4507 -3.0659 2.1343

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