GENERAL INFO

Title: 000052803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -595.613102817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6980 -1.8083 0.0645 4.1170

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2412 -50.3242 -68.7825 -7.0585 -0.4730 1.3077

JOB |

Energies

Energy Value Units
SCF Done: -595.613069929 Eh
Zero-point correction 0.173328 Eh
Thermal correction to Energy 0.186543 Eh
Thermal correction to Enthalpy 0.187487 Eh
Thermal correction to Gibbs Free Energy 0.134393 Eh
Sum of electronic and zero-point Energies -595.439742 Eh
Sum of electronic and thermal Energies -595.426527 Eh
Sum of electronic and thermal Enthalpies -595.425583 Eh
Sum of electronic and thermal Free Energies -595.478677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5417 2.0983 0.0063 4.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8971 -51.3180 -68.8658 -7.8768 0.0791 -0.0116

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