GENERAL INFO

Title: 000095690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 4 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: -756.517310810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2687 -4.3095 1.7405 5.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4902 -94.1989 -90.6231 17.1258 -8.6243 -1.3104

JOB |

Energies

Energy Value Units
SCF Done: -756.517297625 Eh
Zero-point correction 0.202315 Eh
Thermal correction to Energy 0.215787 Eh
Thermal correction to Enthalpy 0.216731 Eh
Thermal correction to Gibbs Free Energy 0.160854 Eh
Sum of electronic and zero-point Energies -756.314983 Eh
Sum of electronic and thermal Energies -756.301511 Eh
Sum of electronic and thermal Enthalpies -756.300567 Eh
Sum of electronic and thermal Free Energies -756.356444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2423 -4.1646 2.1046 5.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4625 -90.7331 -94.4738 -17.8317 7.4564 2.2611

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