GENERAL INFO

Title: 000138677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71904
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: -352.473474882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0630 -2.7705 0.2510 2.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0021 -47.2388 -41.9381 1.0088 -0.1935 0.5512

JOB |

Energies

Energy Value Units
SCF Done: -352.473473396 Eh
Zero-point correction 0.088806 Eh
Thermal correction to Energy 0.095504 Eh
Thermal correction to Enthalpy 0.096448 Eh
Thermal correction to Gibbs Free Energy 0.058394 Eh
Sum of electronic and zero-point Energies -352.384667 Eh
Sum of electronic and thermal Energies -352.377969 Eh
Sum of electronic and thermal Enthalpies -352.377025 Eh
Sum of electronic and thermal Free Energies -352.415080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0531 -2.7820 0.0039 2.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0082 -47.4731 -41.8828 -1.1267 0.0033 0.0001

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