GENERAL INFO

Title: 000144703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 N 10
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -625.207707646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0013 -0.9833 0.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8514 -70.4151 -56.5953 -18.8223 0.0214 0.0124

JOB |

Energies

Energy Value Units
SCF Done: -625.207718906 Eh
Zero-point correction 0.104235 Eh
Thermal correction to Energy 0.113920 Eh
Thermal correction to Enthalpy 0.114864 Eh
Thermal correction to Gibbs Free Energy 0.067045 Eh
Sum of electronic and zero-point Energies -625.103484 Eh
Sum of electronic and thermal Energies -625.093799 Eh
Sum of electronic and thermal Enthalpies -625.092855 Eh
Sum of electronic and thermal Free Energies -625.140674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.9833 0.0005 0.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2510 -56.6128 -69.0155 0.0097 18.4531 -0.0096

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