GENERAL INFO

Title: 000015078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 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: -352.520092909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7947 0.1523 0.0003 2.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.3877 -39.5105 -44.8278 -5.7505 0.0008 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -352.520097839 Eh
Zero-point correction 0.090248 Eh
Thermal correction to Energy 0.097387 Eh
Thermal correction to Enthalpy 0.098331 Eh
Thermal correction to Gibbs Free Energy 0.059752 Eh
Sum of electronic and zero-point Energies -352.429850 Eh
Sum of electronic and thermal Energies -352.422711 Eh
Sum of electronic and thermal Enthalpies -352.421767 Eh
Sum of electronic and thermal Free Energies -352.460345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7980 0.0697 0.0003 2.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.2181 -39.8344 -44.8278 -5.2024 0.0001 0.0001

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