GENERAL INFO

Title: 000285125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N4O2
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: -793.551756346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9659 3.4847 4.4021 7.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1937 -104.8992 -96.9700 8.4066 14.1125 -7.5313

JOB |

Energies

Energy Value Units
SCF Done: -793.551743472 Eh
Zero-point correction 0.197851 Eh
Thermal correction to Energy 0.212704 Eh
Thermal correction to Enthalpy 0.213648 Eh
Thermal correction to Gibbs Free Energy 0.153965 Eh
Sum of electronic and zero-point Energies -793.353893 Eh
Sum of electronic and thermal Energies -793.339039 Eh
Sum of electronic and thermal Enthalpies -793.338095 Eh
Sum of electronic and thermal Free Energies -793.397778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2592 4.4378 2.9721 7.4957

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4705 -98.3421 -100.2706 -14.4081 -8.8240 -3.5116

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