GENERAL INFO

Title: 000094829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 N 7
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: -461.862827816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1160 -1.0241 -1.1005 3.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2658 -54.3941 -54.8322 -6.4068 -7.0175 0.2473

JOB |

Energies

Energy Value Units
SCF Done: -461.862828248 Eh
Zero-point correction 0.100353 Eh
Thermal correction to Energy 0.108357 Eh
Thermal correction to Enthalpy 0.109302 Eh
Thermal correction to Gibbs Free Energy 0.067642 Eh
Sum of electronic and zero-point Energies -461.762476 Eh
Sum of electronic and thermal Energies -461.754471 Eh
Sum of electronic and thermal Enthalpies -461.753527 Eh
Sum of electronic and thermal Free Energies -461.795186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2398 1.2138 0.0023 3.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3923 -56.0832 -54.8026 -6.3632 -0.0027 0.0254

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