GENERAL INFO

Title: 000165204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 5 O 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: -811.734826606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7940 2.7779 3.7193 4.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4013 -104.7322 -107.3305 -19.4440 -15.0011 -7.4546

JOB |

Energies

Energy Value Units
SCF Done: -811.734810745 Eh
Zero-point correction 0.217687 Eh
Thermal correction to Energy 0.232444 Eh
Thermal correction to Enthalpy 0.233388 Eh
Thermal correction to Gibbs Free Energy 0.173480 Eh
Sum of electronic and zero-point Energies -811.517123 Eh
Sum of electronic and thermal Energies -811.502367 Eh
Sum of electronic and thermal Enthalpies -811.501423 Eh
Sum of electronic and thermal Free Energies -811.561331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5696 -2.9284 3.7054 4.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4756 -107.4081 -107.5840 -17.9545 13.6518 8.7544

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