GENERAL INFO

Title: 000076318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 6
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: -445.880393518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0356 -0.7560 -0.9201 8.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8895 -41.5173 -56.1588 12.5560 6.4561 3.3683

JOB |

Energies

Energy Value Units
SCF Done: -445.880382521 Eh
Zero-point correction 0.111403 Eh
Thermal correction to Energy 0.120579 Eh
Thermal correction to Enthalpy 0.121523 Eh
Thermal correction to Gibbs Free Energy 0.077464 Eh
Sum of electronic and zero-point Energies -445.768980 Eh
Sum of electronic and thermal Energies -445.759804 Eh
Sum of electronic and thermal Enthalpies -445.758860 Eh
Sum of electronic and thermal Free Energies -445.802918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0006 1.4048 0.0140 8.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7452 -42.2058 -56.3519 14.3235 0.0555 0.0158

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