GENERAL INFO

Title: 000255965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4O2
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: -640.190506340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4259 -0.4347 0.0225 0.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5261 -82.3033 -75.8582 -19.1046 0.9972 0.2816

JOB |

Energies

Energy Value Units
SCF Done: -640.190506161 Eh
Zero-point correction 0.154203 Eh
Thermal correction to Energy 0.166216 Eh
Thermal correction to Enthalpy 0.167161 Eh
Thermal correction to Gibbs Free Energy 0.114754 Eh
Sum of electronic and zero-point Energies -640.036303 Eh
Sum of electronic and thermal Energies -640.024290 Eh
Sum of electronic and thermal Enthalpies -640.023346 Eh
Sum of electronic and thermal Free Energies -640.075752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4189 -0.4420 -0.0023 0.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0393 -82.9064 -75.8460 18.8767 -0.0045 0.0033

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