GENERAL INFO

Title: 000090604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -415.403821870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5310 -0.5205 0.0002 7.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3360 -37.6456 -45.4306 1.1063 0.0001 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -415.403807030 Eh
Zero-point correction 0.101962 Eh
Thermal correction to Energy 0.111098 Eh
Thermal correction to Enthalpy 0.112042 Eh
Thermal correction to Gibbs Free Energy 0.067545 Eh
Sum of electronic and zero-point Energies -415.301845 Eh
Sum of electronic and thermal Energies -415.292709 Eh
Sum of electronic and thermal Enthalpies -415.291765 Eh
Sum of electronic and thermal Free Energies -415.336262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4952 0.9001 0.0002 7.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6863 -38.0063 -45.4304 -3.1140 -0.0009 0.0007

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