GENERAL INFO

Title: 000035798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -617.715748201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3048 -1.6002 1.1097 5.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5564 -63.6973 -79.5734 -2.1526 -5.5744 -2.0459

JOB |

Energies

Energy Value Units
SCF Done: -617.715748806 Eh
Zero-point correction 0.189683 Eh
Thermal correction to Energy 0.202466 Eh
Thermal correction to Enthalpy 0.203410 Eh
Thermal correction to Gibbs Free Energy 0.150611 Eh
Sum of electronic and zero-point Energies -617.526066 Eh
Sum of electronic and thermal Energies -617.513283 Eh
Sum of electronic and thermal Enthalpies -617.512338 Eh
Sum of electronic and thermal Free Energies -617.565138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3900 -1.3468 1.0335 5.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7186 -63.4442 -79.8232 -2.9203 -4.9529 -1.6703

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