GENERAL INFO

Title: 000266149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H7N3O2
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: -432.715115304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1821 -0.6701 0.0761 1.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3358 -47.5953 -49.9743 17.4830 -4.0691 1.5693

JOB |

Energies

Energy Value Units
SCF Done: -432.715122759 Eh
Zero-point correction 0.115113 Eh
Thermal correction to Energy 0.124266 Eh
Thermal correction to Enthalpy 0.125210 Eh
Thermal correction to Gibbs Free Energy 0.080844 Eh
Sum of electronic and zero-point Energies -432.600010 Eh
Sum of electronic and thermal Energies -432.590857 Eh
Sum of electronic and thermal Enthalpies -432.589913 Eh
Sum of electronic and thermal Free Energies -432.634279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2137 -0.6158 0.0086 1.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8004 -50.0514 -49.0544 17.6473 0.0158 -0.0036

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