GENERAL INFO

Title: 000141316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73451
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: -593.181806485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -2.0157 -0.0005 2.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5867 -68.2481 -74.0152 -0.0011 -10.1749 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -593.181807757 Eh
Zero-point correction 0.127568 Eh
Thermal correction to Energy 0.137375 Eh
Thermal correction to Enthalpy 0.138319 Eh
Thermal correction to Gibbs Free Energy 0.088310 Eh
Sum of electronic and zero-point Energies -593.054239 Eh
Sum of electronic and thermal Energies -593.044433 Eh
Sum of electronic and thermal Enthalpies -593.043489 Eh
Sum of electronic and thermal Free Energies -593.093498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 2.0157 -0.0005 2.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7325 -68.3443 -73.8691 -0.0010 10.3265 0.0005

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