GENERAL INFO

Title: 000225353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4
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: -489.899072385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6591 -0.5784 0.4671 4.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2113 -69.4455 -64.8412 0.2623 -0.8881 0.5393

JOB |

Energies

Energy Value Units
SCF Done: -489.899071082 Eh
Zero-point correction 0.147682 Eh
Thermal correction to Energy 0.156606 Eh
Thermal correction to Enthalpy 0.157550 Eh
Thermal correction to Gibbs Free Energy 0.112909 Eh
Sum of electronic and zero-point Energies -489.751389 Eh
Sum of electronic and thermal Energies -489.742465 Eh
Sum of electronic and thermal Enthalpies -489.741521 Eh
Sum of electronic and thermal Free Energies -489.786162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6815 -0.3641 -0.4585 4.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4237 -69.4056 -64.9056 0.3868 -0.8168 -0.8004

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