GENERAL INFO

Title: 000182565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 6 O 2
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: -941.008906191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4166 -2.6942 -0.2764 5.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9645 -102.2541 -116.9823 25.4524 3.6074 1.5873

JOB |

Energies

Energy Value Units
SCF Done: -941.008925464 Eh
Zero-point correction 0.216741 Eh
Thermal correction to Energy 0.233027 Eh
Thermal correction to Enthalpy 0.233971 Eh
Thermal correction to Gibbs Free Energy 0.171281 Eh
Sum of electronic and zero-point Energies -940.792184 Eh
Sum of electronic and thermal Energies -940.775899 Eh
Sum of electronic and thermal Enthalpies -940.774955 Eh
Sum of electronic and thermal Free Energies -940.837645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4073 -2.7228 0.0170 5.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3015 -102.1363 -117.1606 25.7445 -0.0157 0.0144

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