GENERAL INFO

Title: 000271042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19N9O2S
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: -1888.81963559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0137 5.1786 -2.6205 7.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9118 -221.0059 -177.3934 -38.7681 5.1168 4.3215

JOB |

Energies

Energy Value Units
SCF Done: -1888.81966060 Eh
Zero-point correction 0.387148 Eh
Thermal correction to Energy 0.416901 Eh
Thermal correction to Enthalpy 0.417845 Eh
Thermal correction to Gibbs Free Energy 0.321570 Eh
Sum of electronic and zero-point Energies -1888.432513 Eh
Sum of electronic and thermal Energies -1888.402760 Eh
Sum of electronic and thermal Enthalpies -1888.401816 Eh
Sum of electronic and thermal Free Energies -1888.498090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9151 3.5358 4.6861 7.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6476 -180.9060 -213.9627 -9.1742 -35.6970 -10.9744

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