GENERAL INFO

Title: 000138756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 4
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: -488.677025679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0348 0.3025 0.0000 1.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7423 -78.3153 -63.2368 -5.0167 0.0001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -488.677036196 Eh
Zero-point correction 0.123098 Eh
Thermal correction to Energy 0.131540 Eh
Thermal correction to Enthalpy 0.132484 Eh
Thermal correction to Gibbs Free Energy 0.089079 Eh
Sum of electronic and zero-point Energies -488.553938 Eh
Sum of electronic and thermal Energies -488.545496 Eh
Sum of electronic and thermal Enthalpies -488.544552 Eh
Sum of electronic and thermal Free Energies -488.587957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0399 -0.2845 0.0000 1.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0660 -78.1398 -63.2370 5.6824 0.0001 -0.0005

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