GENERAL INFO

Title: 000024356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -489.889953064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7390 4.5661 -0.0013 5.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9721 -68.3372 -64.8766 -1.0717 0.0037 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -489.889891706 Eh
Zero-point correction 0.145443 Eh
Thermal correction to Energy 0.153951 Eh
Thermal correction to Enthalpy 0.154895 Eh
Thermal correction to Gibbs Free Energy 0.112013 Eh
Sum of electronic and zero-point Energies -489.744448 Eh
Sum of electronic and thermal Energies -489.735941 Eh
Sum of electronic and thermal Enthalpies -489.734997 Eh
Sum of electronic and thermal Free Energies -489.777879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2565 4.8229 0.0013 5.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5755 -68.7686 -64.8758 1.7464 0.0034 -0.0011

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