GENERAL INFO

Title: 000256682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162445
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: -755.581706717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3347 -2.6112 1.6438 4.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7197 -93.6086 -88.6563 -2.7940 -3.2576 -6.3992

JOB |

Energies

Energy Value Units
SCF Done: -755.581686683 Eh
Zero-point correction 0.196891 Eh
Thermal correction to Energy 0.210543 Eh
Thermal correction to Enthalpy 0.211487 Eh
Thermal correction to Gibbs Free Energy 0.154415 Eh
Sum of electronic and zero-point Energies -755.384796 Eh
Sum of electronic and thermal Energies -755.371144 Eh
Sum of electronic and thermal Enthalpies -755.370200 Eh
Sum of electronic and thermal Free Energies -755.427272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4611 -1.1254 -2.7195 4.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5374 -97.9671 -84.3178 4.1839 0.1626 -0.6973

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