GENERAL INFO

Title: 000234703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O
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: -681.595868071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0506 -0.1584 1.1541 3.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2644 -90.5210 -87.2419 1.4933 -5.6548 0.5783

JOB |

Energies

Energy Value Units
SCF Done: -681.595821054 Eh
Zero-point correction 0.214814 Eh
Thermal correction to Energy 0.227428 Eh
Thermal correction to Enthalpy 0.228372 Eh
Thermal correction to Gibbs Free Energy 0.173318 Eh
Sum of electronic and zero-point Energies -681.381007 Eh
Sum of electronic and thermal Energies -681.368393 Eh
Sum of electronic and thermal Enthalpies -681.367449 Eh
Sum of electronic and thermal Free Energies -681.422503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0954 -0.0008 -1.0394 3.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2543 -90.7040 -87.6295 -1.9306 -5.9582 -0.9171

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