GENERAL INFO

Title: 000285165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H6N6O
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: -520.940438068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2194 1.6007 1.1294 6.5207

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0945 -56.9740 -57.4627 -8.6175 9.5533 -0.9447

JOB |

Energies

Energy Value Units
SCF Done: -520.940446250 Eh
Zero-point correction 0.114136 Eh
Thermal correction to Energy 0.123620 Eh
Thermal correction to Enthalpy 0.124564 Eh
Thermal correction to Gibbs Free Energy 0.078770 Eh
Sum of electronic and zero-point Energies -520.826310 Eh
Sum of electronic and thermal Energies -520.816826 Eh
Sum of electronic and thermal Enthalpies -520.815882 Eh
Sum of electronic and thermal Free Energies -520.861676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2571 0.2482 -1.8180 6.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0558 -54.4785 -59.2463 12.3464 1.2313 0.6002

Report data Creative Commons License
This HTML file Creative Commons License