GENERAL INFO

Title: 000264341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163109
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: -565.062464201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9675 3.7676 0.3734 3.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0157 -62.1440 -70.1791 8.5993 0.9991 0.4375

JOB |

Energies

Energy Value Units
SCF Done: -565.062471264 Eh
Zero-point correction 0.152452 Eh
Thermal correction to Energy 0.162342 Eh
Thermal correction to Enthalpy 0.163286 Eh
Thermal correction to Gibbs Free Energy 0.116937 Eh
Sum of electronic and zero-point Energies -564.910020 Eh
Sum of electronic and thermal Energies -564.900129 Eh
Sum of electronic and thermal Enthalpies -564.899185 Eh
Sum of electronic and thermal Free Energies -564.945534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0304 3.7532 0.3503 3.9078

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8503 -62.8816 -70.2218 8.6951 1.2479 0.2147

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