GENERAL INFO

Title: 000068200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 N 3 O 2
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: -393.455446346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1892 -0.0043 -1.5979 1.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1708 -40.5615 -46.0368 1.4431 6.0549 -2.5644

JOB |

Energies

Energy Value Units
SCF Done: -393.455441351 Eh
Zero-point correction 0.088358 Eh
Thermal correction to Energy 0.095199 Eh
Thermal correction to Enthalpy 0.096143 Eh
Thermal correction to Gibbs Free Energy 0.057322 Eh
Sum of electronic and zero-point Energies -393.367083 Eh
Sum of electronic and thermal Energies -393.360242 Eh
Sum of electronic and thermal Enthalpies -393.359298 Eh
Sum of electronic and thermal Free Energies -393.398119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4416 1.5075 0.3484 1.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9071 -47.8073 -39.8929 -4.4990 1.3246 -0.6786

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