GENERAL INFO

Title: 000154085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -337.232335949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8176 -2.5127 0.0011 3.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.6882 -19.5699 -32.7495 0.4792 0.0026 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -337.232335664 Eh
Zero-point correction 0.058303 Eh
Thermal correction to Energy 0.064244 Eh
Thermal correction to Enthalpy 0.065189 Eh
Thermal correction to Gibbs Free Energy 0.028870 Eh
Sum of electronic and zero-point Energies -337.174032 Eh
Sum of electronic and thermal Energies -337.168091 Eh
Sum of electronic and thermal Enthalpies -337.167147 Eh
Sum of electronic and thermal Free Energies -337.203466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1815 -2.4664 0.0008 3.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.3846 -19.5834 -32.7495 0.8374 0.0023 0.0009

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