GENERAL INFO

Title: 000147301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 N 4 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: -412.769841005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2360 0.0002 0.5166 3.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4015 -49.4988 -48.4197 10.1968 2.5695 0.7243

JOB |

Energies

Energy Value Units
SCF Done: -412.769850911 Eh
Zero-point correction 0.125867 Eh
Thermal correction to Energy 0.134745 Eh
Thermal correction to Enthalpy 0.135689 Eh
Thermal correction to Gibbs Free Energy 0.092182 Eh
Sum of electronic and zero-point Energies -412.643984 Eh
Sum of electronic and thermal Energies -412.635106 Eh
Sum of electronic and thermal Enthalpies -412.634162 Eh
Sum of electronic and thermal Free Energies -412.677669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1406 -0.7635 0.5414 3.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2769 -53.8332 -48.3986 7.5536 2.6813 0.1887

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