GENERAL INFO

Title: 000104028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 2 O 1
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: -339.070894776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7112 3.3335 -0.0258 4.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5124 -35.3460 -38.7528 -2.2052 0.0243 -0.0073

JOB |

Energies

Energy Value Units
SCF Done: -339.070892864 Eh
Zero-point correction 0.076452 Eh
Thermal correction to Energy 0.081459 Eh
Thermal correction to Enthalpy 0.082403 Eh
Thermal correction to Gibbs Free Energy 0.047668 Eh
Sum of electronic and zero-point Energies -338.994441 Eh
Sum of electronic and thermal Energies -338.989434 Eh
Sum of electronic and thermal Enthalpies -338.988490 Eh
Sum of electronic and thermal Free Energies -339.023225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6457 3.3857 0.0242 4.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3127 -35.6887 -38.7527 2.5865 0.0107 0.0105

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