GENERAL INFO

Title: 000185566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 5
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: -545.195455585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3733 4.7479 -0.8875 8.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6896 -73.8101 -71.7913 -2.8901 -1.3896 -0.6002

JOB |

Energies

Energy Value Units
SCF Done: -545.195453500 Eh
Zero-point correction 0.164181 Eh
Thermal correction to Energy 0.174522 Eh
Thermal correction to Enthalpy 0.175466 Eh
Thermal correction to Gibbs Free Energy 0.128454 Eh
Sum of electronic and zero-point Energies -545.031272 Eh
Sum of electronic and thermal Energies -545.020931 Eh
Sum of electronic and thermal Enthalpies -545.019987 Eh
Sum of electronic and thermal Free Energies -545.067000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4634 4.5635 -1.0809 8.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8765 -74.4560 -71.7430 -4.3408 -1.0458 -0.4303

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