GENERAL INFO

Title: 000271034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19N7O3S
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: -1816.49888567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0254 -2.1502 -7.6810 8.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2663 -176.0910 -192.8919 -7.5332 -22.5817 5.3344

JOB |

Energies

Energy Value Units
SCF Done: -1816.49879600 Eh
Zero-point correction 0.372023 Eh
Thermal correction to Energy 0.400996 Eh
Thermal correction to Enthalpy 0.401941 Eh
Thermal correction to Gibbs Free Energy 0.306319 Eh
Sum of electronic and zero-point Energies -1816.126773 Eh
Sum of electronic and thermal Energies -1816.097800 Eh
Sum of electronic and thermal Enthalpies -1816.096855 Eh
Sum of electronic and thermal Free Energies -1816.192477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5001 7.2589 3.8433 8.2288

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1012 -188.4173 -187.9352 23.8786 8.3501 -8.0178

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