GENERAL INFO

Title: 000227477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143163
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: -545.163279709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9188 -3.5364 -0.5253 6.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1995 -70.0279 -72.2101 6.2177 0.7867 0.1930

JOB |

Energies

Energy Value Units
SCF Done: -545.163276662 Eh
Zero-point correction 0.163728 Eh
Thermal correction to Energy 0.174253 Eh
Thermal correction to Enthalpy 0.175197 Eh
Thermal correction to Gibbs Free Energy 0.127132 Eh
Sum of electronic and zero-point Energies -544.999548 Eh
Sum of electronic and thermal Energies -544.989024 Eh
Sum of electronic and thermal Enthalpies -544.988079 Eh
Sum of electronic and thermal Free Energies -545.036144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9188 -3.5750 0.0029 6.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3706 -70.5532 -72.2181 5.4730 -0.0046 0.0239

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