GENERAL INFO

Title: 000151267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 N 2 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: -301.047466248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8946 5.1203 -0.0054 6.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6416 -34.2693 -34.4324 1.3105 -0.0934 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -301.047470733 Eh
Zero-point correction 0.070256 Eh
Thermal correction to Energy 0.076878 Eh
Thermal correction to Enthalpy 0.077822 Eh
Thermal correction to Gibbs Free Energy 0.038807 Eh
Sum of electronic and zero-point Energies -300.977215 Eh
Sum of electronic and thermal Energies -300.970593 Eh
Sum of electronic and thermal Enthalpies -300.969649 Eh
Sum of electronic and thermal Free Energies -301.008664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2815 -4.8015 0.0083 6.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5822 -34.8300 -34.4322 -0.9842 0.0861 0.0062

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