GENERAL INFO

Title: 000096717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 4 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: -831.699442113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8654 -0.5598 1.0597 10.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5685 -101.3708 -105.0806 5.0505 -0.4620 -1.5745

JOB |

Energies

Energy Value Units
SCF Done: -831.699444326 Eh
Zero-point correction 0.208845 Eh
Thermal correction to Energy 0.223213 Eh
Thermal correction to Enthalpy 0.224157 Eh
Thermal correction to Gibbs Free Energy 0.167340 Eh
Sum of electronic and zero-point Energies -831.490599 Eh
Sum of electronic and thermal Energies -831.476231 Eh
Sum of electronic and thermal Enthalpies -831.475287 Eh
Sum of electronic and thermal Free Energies -831.532104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8869 0.3778 -0.9081 10.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3034 -101.2411 -105.0210 -4.9270 0.0062 -1.6542

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