GENERAL INFO

Title: 000289676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4O2
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: -831.556343739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3955 5.1792 -0.0002 10.7284

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0697 -89.5631 -107.8942 8.1186 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -831.556345228 Eh
Zero-point correction 0.204791 Eh
Thermal correction to Energy 0.219689 Eh
Thermal correction to Enthalpy 0.220634 Eh
Thermal correction to Gibbs Free Energy 0.160489 Eh
Sum of electronic and zero-point Energies -831.351555 Eh
Sum of electronic and thermal Energies -831.336656 Eh
Sum of electronic and thermal Enthalpies -831.335712 Eh
Sum of electronic and thermal Free Energies -831.395856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4150 -5.1436 0.0001 10.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8306 -89.5258 -107.8942 -7.6619 0.0015 0.0010

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