GENERAL INFO

Title: 000293600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190414
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: -545.173784944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6721 -4.2679 -0.0002 5.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9857 -77.5257 -72.4817 -5.2725 0.0000 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -545.173792131 Eh
Zero-point correction 0.162305 Eh
Thermal correction to Energy 0.173412 Eh
Thermal correction to Enthalpy 0.174356 Eh
Thermal correction to Gibbs Free Energy 0.126100 Eh
Sum of electronic and zero-point Energies -545.011488 Eh
Sum of electronic and thermal Energies -545.000380 Eh
Sum of electronic and thermal Enthalpies -544.999436 Eh
Sum of electronic and thermal Free Energies -545.047692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7066 4.2461 0.0002 5.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7573 -78.0006 -72.4818 4.9563 0.0003 0.0013

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