GENERAL INFO

Title: 000162033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -490.645211799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2633 -3.9004 0.2296 5.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2733 -53.1959 -48.1407 5.4937 -0.7691 3.4791

JOB |

Energies

Energy Value Units
SCF Done: -490.645238804 Eh
Zero-point correction 0.110849 Eh
Thermal correction to Energy 0.119087 Eh
Thermal correction to Enthalpy 0.120031 Eh
Thermal correction to Gibbs Free Energy 0.077082 Eh
Sum of electronic and zero-point Energies -490.534390 Eh
Sum of electronic and thermal Energies -490.526152 Eh
Sum of electronic and thermal Enthalpies -490.525208 Eh
Sum of electronic and thermal Free Energies -490.568156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1538 3.8904 1.0242 5.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3573 -51.9472 -49.7558 5.5563 1.8796 -4.3263

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