GENERAL INFO

Title: 000252624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159059
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: -754.299996581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9392 -1.4221 -0.2135 6.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1837 -78.5334 -94.4544 6.6596 -0.8426 0.7823

JOB |

Energies

Energy Value Units
SCF Done: -754.300007926 Eh
Zero-point correction 0.170398 Eh
Thermal correction to Energy 0.183653 Eh
Thermal correction to Enthalpy 0.184597 Eh
Thermal correction to Gibbs Free Energy 0.128217 Eh
Sum of electronic and zero-point Energies -754.129610 Eh
Sum of electronic and thermal Energies -754.116355 Eh
Sum of electronic and thermal Enthalpies -754.115411 Eh
Sum of electronic and thermal Free Energies -754.171791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8710 -1.6953 0.0065 6.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4021 -77.8229 -94.4568 -4.5300 0.0381 0.0153

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