GENERAL INFO

Title: 000006267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 O 3
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: -491.837305505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2573 1.2231 -2.9247 3.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0287 -50.5109 -62.5987 -4.7556 2.6909 -0.9702

JOB |

Energies

Energy Value Units
SCF Done: -491.837291695 Eh
Zero-point correction 0.131507 Eh
Thermal correction to Energy 0.141650 Eh
Thermal correction to Enthalpy 0.142595 Eh
Thermal correction to Gibbs Free Energy 0.093783 Eh
Sum of electronic and zero-point Energies -491.705785 Eh
Sum of electronic and thermal Energies -491.695641 Eh
Sum of electronic and thermal Enthalpies -491.694697 Eh
Sum of electronic and thermal Free Energies -491.743508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6406 0.3396 -3.0968 3.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0144 -53.1442 -57.5907 0.5815 7.9307 -2.8909

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