GENERAL INFO

Title: 000264342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163107
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: -640.208041027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6865 0.9648 0.3048 1.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7105 -69.0250 -73.9679 -0.6400 1.4883 3.9122

JOB |

Energies

Energy Value Units
SCF Done: -640.208052542 Eh
Zero-point correction 0.156433 Eh
Thermal correction to Energy 0.167405 Eh
Thermal correction to Enthalpy 0.168350 Eh
Thermal correction to Gibbs Free Energy 0.119749 Eh
Sum of electronic and zero-point Energies -640.051620 Eh
Sum of electronic and thermal Energies -640.040647 Eh
Sum of electronic and thermal Enthalpies -640.039703 Eh
Sum of electronic and thermal Free Energies -640.088304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6037 1.0321 0.2560 1.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5789 -69.1185 -73.9097 2.0402 0.2811 3.8514

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