GENERAL INFO

Title: 000250737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N6O
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: -789.847721928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3024 4.5309 -1.0307 5.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4094 -74.7420 -103.0600 -7.0804 4.9788 -2.2393

JOB |

Energies

Energy Value Units
SCF Done: -789.847709579 Eh
Zero-point correction 0.203459 Eh
Thermal correction to Energy 0.217856 Eh
Thermal correction to Enthalpy 0.218800 Eh
Thermal correction to Gibbs Free Energy 0.160738 Eh
Sum of electronic and zero-point Energies -789.644251 Eh
Sum of electronic and thermal Energies -789.629854 Eh
Sum of electronic and thermal Enthalpies -789.628909 Eh
Sum of electronic and thermal Free Energies -789.686971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3439 4.5614 0.7696 5.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3094 -74.9790 -103.3329 6.9113 4.6527 0.3668

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