GENERAL INFO

Title: 000189193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117230
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: -393.378914451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9695 0.3727 0.3314 8.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9676 -36.0801 -43.2327 -0.3728 -0.0907 1.4791

JOB |

Energies

Energy Value Units
SCF Done: -393.378913539 Eh
Zero-point correction 0.086918 Eh
Thermal correction to Energy 0.094182 Eh
Thermal correction to Enthalpy 0.095126 Eh
Thermal correction to Gibbs Free Energy 0.055752 Eh
Sum of electronic and zero-point Energies -393.291995 Eh
Sum of electronic and thermal Energies -393.284731 Eh
Sum of electronic and thermal Enthalpies -393.283787 Eh
Sum of electronic and thermal Free Energies -393.323161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9516 -0.7517 0.0115 8.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4950 -35.7134 -43.5198 -0.1418 0.0674 -0.1147

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