GENERAL INFO

Title: 000254912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N4O2
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: -755.499202143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0883 1.4165 0.6448 5.3210

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2249 -99.6152 -92.6385 5.2411 -0.5913 -0.2806

JOB |

Energies

Energy Value Units
SCF Done: -755.499206318 Eh
Zero-point correction 0.192471 Eh
Thermal correction to Energy 0.207322 Eh
Thermal correction to Enthalpy 0.208266 Eh
Thermal correction to Gibbs Free Energy 0.148243 Eh
Sum of electronic and zero-point Energies -755.306735 Eh
Sum of electronic and thermal Energies -755.291885 Eh
Sum of electronic and thermal Enthalpies -755.290941 Eh
Sum of electronic and thermal Free Energies -755.350963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0765 1.4684 0.6209 5.3210

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7502 -99.8037 -92.6463 5.4523 -0.7171 -0.2919

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