GENERAL INFO

Title: 000088336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56552
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: -488.687821236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3921 2.3349 0.0001 2.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4211 -65.9025 -66.3807 -6.2415 -0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -488.687826230 Eh
Zero-point correction 0.124842 Eh
Thermal correction to Energy 0.132905 Eh
Thermal correction to Enthalpy 0.133849 Eh
Thermal correction to Gibbs Free Energy 0.092011 Eh
Sum of electronic and zero-point Energies -488.562984 Eh
Sum of electronic and thermal Energies -488.554921 Eh
Sum of electronic and thermal Enthalpies -488.553977 Eh
Sum of electronic and thermal Free Energies -488.595815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3422 -2.3427 0.0001 2.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1248 -66.3235 -66.3810 -5.6076 0.0004 -0.0003

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