GENERAL INFO

Title: 000034938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 7
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: -537.993118429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3734 -0.2050 -0.0003 2.3822

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5215 -48.3604 -65.9695 2.0073 -0.0014 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -537.993119331 Eh
Zero-point correction 0.110767 Eh
Thermal correction to Energy 0.120471 Eh
Thermal correction to Enthalpy 0.121415 Eh
Thermal correction to Gibbs Free Energy 0.075753 Eh
Sum of electronic and zero-point Energies -537.882352 Eh
Sum of electronic and thermal Energies -537.872649 Eh
Sum of electronic and thermal Enthalpies -537.871705 Eh
Sum of electronic and thermal Free Energies -537.917366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3751 -0.1833 0.0003 2.3822

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9607 -48.3168 -65.9695 -1.8892 -0.0007 0.0002

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