GENERAL INFO

Title: 000219764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4O
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: -565.055815002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9498 3.9791 0.0007 4.0909

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5465 -73.6887 -70.0108 5.1511 -0.0090 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -565.055817702 Eh
Zero-point correction 0.151487 Eh
Thermal correction to Energy 0.161931 Eh
Thermal correction to Enthalpy 0.162875 Eh
Thermal correction to Gibbs Free Energy 0.115233 Eh
Sum of electronic and zero-point Energies -564.904331 Eh
Sum of electronic and thermal Energies -564.893887 Eh
Sum of electronic and thermal Enthalpies -564.892942 Eh
Sum of electronic and thermal Free Energies -564.940584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8545 -4.0007 0.0033 4.0909

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8656 -73.7684 -70.0108 5.2688 0.0051 -0.0005

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