GENERAL INFO

Title: 000295974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8N2O3
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: -491.859205793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0485 -2.3694 -0.3424 5.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2296 -55.6660 -53.6528 -1.5270 7.4562 2.4042

JOB |

Energies

Energy Value Units
SCF Done: -491.859171224 Eh
Zero-point correction 0.132753 Eh
Thermal correction to Energy 0.141997 Eh
Thermal correction to Enthalpy 0.142941 Eh
Thermal correction to Gibbs Free Energy 0.098035 Eh
Sum of electronic and zero-point Energies -491.726419 Eh
Sum of electronic and thermal Energies -491.717174 Eh
Sum of electronic and thermal Enthalpies -491.716230 Eh
Sum of electronic and thermal Free Energies -491.761136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4988 0.1143 0.9836 5.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1452 -53.4629 -53.8696 9.9363 -2.2526 -0.9208

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