GENERAL INFO

Title: 000234520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138128
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: -545.163368994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3541 3.7767 -0.0660 5.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3268 -76.4597 -71.9971 -1.2561 0.0870 0.0663

JOB |

Energies

Energy Value Units
SCF Done: -545.163368850 Eh
Zero-point correction 0.163255 Eh
Thermal correction to Energy 0.173722 Eh
Thermal correction to Enthalpy 0.174667 Eh
Thermal correction to Gibbs Free Energy 0.127328 Eh
Sum of electronic and zero-point Energies -545.000113 Eh
Sum of electronic and thermal Energies -544.989646 Eh
Sum of electronic and thermal Enthalpies -544.988702 Eh
Sum of electronic and thermal Free Energies -545.036040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2605 -3.8585 -0.0004 5.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6824 -76.6696 -71.9963 -1.5366 0.0013 0.0002

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