GENERAL INFO

Title: 000151367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 6 O 1
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: -520.857667515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9277 -0.0460 2.6017 3.9170

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9029 -59.1925 -57.1347 -5.8087 0.1560 2.9414

JOB |

Energies

Energy Value Units
SCF Done: -520.857687276 Eh
Zero-point correction 0.111497 Eh
Thermal correction to Energy 0.122008 Eh
Thermal correction to Enthalpy 0.122952 Eh
Thermal correction to Gibbs Free Energy 0.073862 Eh
Sum of electronic and zero-point Energies -520.746191 Eh
Sum of electronic and thermal Energies -520.735679 Eh
Sum of electronic and thermal Enthalpies -520.734735 Eh
Sum of electronic and thermal Free Energies -520.783825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9798 2.5392 0.1250 3.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6693 -56.7235 -58.5767 0.3328 4.3220 2.6125

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