GENERAL INFO

Title: 000294459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N4O2
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: -754.278705010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8637 2.0712 0.4671 2.8252

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3590 -95.6619 -90.4375 5.3706 -1.1333 -4.1485

JOB |

Energies

Energy Value Units
SCF Done: -754.278699143 Eh
Zero-point correction 0.172481 Eh
Thermal correction to Energy 0.184960 Eh
Thermal correction to Enthalpy 0.185904 Eh
Thermal correction to Gibbs Free Energy 0.132290 Eh
Sum of electronic and zero-point Energies -754.106218 Eh
Sum of electronic and thermal Energies -754.093739 Eh
Sum of electronic and thermal Enthalpies -754.092795 Eh
Sum of electronic and thermal Free Energies -754.146409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9586 1.9091 -0.7082 2.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6609 -93.9663 -91.5364 -4.1148 -0.2178 4.7056

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