GENERAL INFO

Title: 000279232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N4
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: -605.274335069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3509 2.5620 0.4659 2.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5898 -66.4835 -86.7071 -0.8482 1.6183 -0.6813

JOB |

Energies

Energy Value Units
SCF Done: -605.274328148 Eh
Zero-point correction 0.187976 Eh
Thermal correction to Energy 0.199347 Eh
Thermal correction to Enthalpy 0.200291 Eh
Thermal correction to Gibbs Free Energy 0.150006 Eh
Sum of electronic and zero-point Energies -605.086352 Eh
Sum of electronic and thermal Energies -605.074981 Eh
Sum of electronic and thermal Enthalpies -605.074037 Eh
Sum of electronic and thermal Free Energies -605.124322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2605 2.5020 0.7596 2.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5963 -66.6542 -86.7082 -0.5940 1.4888 1.4559

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