GENERAL INFO

Title: 000151794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 4 O 2
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: -679.398819442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4955 -1.6849 0.1930 1.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3189 -89.1298 -76.5053 1.0178 -5.0646 8.7208

JOB |

Energies

Energy Value Units
SCF Done: -679.398762807 Eh
Zero-point correction 0.181927 Eh
Thermal correction to Energy 0.195213 Eh
Thermal correction to Enthalpy 0.196157 Eh
Thermal correction to Gibbs Free Energy 0.139059 Eh
Sum of electronic and zero-point Energies -679.216836 Eh
Sum of electronic and thermal Energies -679.203550 Eh
Sum of electronic and thermal Enthalpies -679.202605 Eh
Sum of electronic and thermal Free Energies -679.259704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5730 1.6419 0.3125 1.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6287 -88.2197 -77.3463 0.9647 4.1658 -9.6596

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