GENERAL INFO

Title: 000126356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -505.948113817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2340 4.5903 -0.0001 5.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3982 -45.6328 -69.3639 -0.4953 0.0013 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -505.948111442 Eh
Zero-point correction 0.136765 Eh
Thermal correction to Energy 0.145739 Eh
Thermal correction to Enthalpy 0.146684 Eh
Thermal correction to Gibbs Free Energy 0.102592 Eh
Sum of electronic and zero-point Energies -505.811346 Eh
Sum of electronic and thermal Energies -505.802372 Eh
Sum of electronic and thermal Enthalpies -505.801428 Eh
Sum of electronic and thermal Free Energies -505.845519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1322 -4.6386 0.0001 5.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3655 -45.7249 -69.3637 0.1057 -0.0011 0.0009

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