GENERAL INFO

Title: 000081563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 8
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: -593.294159692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8739 7.6252 -0.4180 7.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7679 -73.4673 -69.2643 13.5138 -0.2115 0.7185

JOB |

Energies

Energy Value Units
SCF Done: -593.294165146 Eh
Zero-point correction 0.129593 Eh
Thermal correction to Energy 0.139442 Eh
Thermal correction to Enthalpy 0.140386 Eh
Thermal correction to Gibbs Free Energy 0.094694 Eh
Sum of electronic and zero-point Energies -593.164573 Eh
Sum of electronic and thermal Energies -593.154723 Eh
Sum of electronic and thermal Enthalpies -593.153779 Eh
Sum of electronic and thermal Free Energies -593.199472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1393 7.6853 -0.0018 7.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4026 -77.8306 -69.2138 11.1466 0.0011 -0.0096

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