GENERAL INFO

Title: 000018210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 3 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: -469.454196535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9203 3.6632 0.0013 4.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2144 -47.2667 -51.3303 -6.2860 -0.0014 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -469.454170136 Eh
Zero-point correction 0.098495 Eh
Thermal correction to Energy 0.106303 Eh
Thermal correction to Enthalpy 0.107247 Eh
Thermal correction to Gibbs Free Energy 0.065611 Eh
Sum of electronic and zero-point Energies -469.355675 Eh
Sum of electronic and thermal Energies -469.347867 Eh
Sum of electronic and thermal Enthalpies -469.346923 Eh
Sum of electronic and thermal Free Energies -469.388559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3731 3.2511 0.0003 4.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0005 -49.5772 -51.3300 -8.2024 -0.0009 0.0012

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