GENERAL INFO

Title: 000271041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N10O2S
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: -1944.10223286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2106 5.3850 -0.2101 9.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0859 -224.4452 -168.1135 -31.7602 17.0636 -4.7350

JOB |

Energies

Energy Value Units
SCF Done: -1944.10216534 Eh
Zero-point correction 0.402211 Eh
Thermal correction to Energy 0.433158 Eh
Thermal correction to Enthalpy 0.434102 Eh
Thermal correction to Gibbs Free Energy 0.334336 Eh
Sum of electronic and zero-point Energies -1943.699955 Eh
Sum of electronic and thermal Energies -1943.669008 Eh
Sum of electronic and thermal Enthalpies -1943.668064 Eh
Sum of electronic and thermal Free Energies -1943.767829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9807 1.8899 5.3612 9.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1937 -171.9959 -220.8978 -23.5715 -22.8659 -8.1856

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