GENERAL INFO

Title: 000248811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N5
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: -545.165817009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4696 1.1318 0.0503 7.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7317 -58.4867 -75.7821 -12.7668 -0.1942 0.1580

JOB |

Energies

Energy Value Units
SCF Done: -545.165814202 Eh
Zero-point correction 0.162205 Eh
Thermal correction to Energy 0.173715 Eh
Thermal correction to Enthalpy 0.174659 Eh
Thermal correction to Gibbs Free Energy 0.123355 Eh
Sum of electronic and zero-point Energies -545.003609 Eh
Sum of electronic and thermal Energies -544.992099 Eh
Sum of electronic and thermal Enthalpies -544.991155 Eh
Sum of electronic and thermal Free Energies -545.042459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4874 1.0092 0.0015 7.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0585 -58.9622 -75.7838 -12.2462 -0.0080 -0.0013

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