GENERAL INFO

Title: 000036180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23941
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: -469.503610504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3427 0.2914 -0.0057 2.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2220 -50.9768 -51.6467 -12.6470 0.0200 -0.0083

JOB |

Energies

Energy Value Units
SCF Done: -469.503600958 Eh
Zero-point correction 0.097357 Eh
Thermal correction to Energy 0.105784 Eh
Thermal correction to Enthalpy 0.106728 Eh
Thermal correction to Gibbs Free Energy 0.063653 Eh
Sum of electronic and zero-point Energies -469.406244 Eh
Sum of electronic and thermal Energies -469.397817 Eh
Sum of electronic and thermal Enthalpies -469.396873 Eh
Sum of electronic and thermal Free Energies -469.439948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3579 -0.1172 -0.0061 2.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5456 -52.8496 -51.6466 -12.7245 -0.0279 0.0077

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