GENERAL INFO

Title: 000015477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12403
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: -469.449067683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6187 4.0546 0.3534 6.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3427 -51.7803 -51.4525 0.4862 0.0786 0.0587

JOB |

Energies

Energy Value Units
SCF Done: -469.449047488 Eh
Zero-point correction 0.098256 Eh
Thermal correction to Energy 0.106070 Eh
Thermal correction to Enthalpy 0.107015 Eh
Thermal correction to Gibbs Free Energy 0.065135 Eh
Sum of electronic and zero-point Energies -469.350791 Eh
Sum of electronic and thermal Energies -469.342977 Eh
Sum of electronic and thermal Enthalpies -469.342033 Eh
Sum of electronic and thermal Free Energies -469.383913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8554 3.7214 -0.0042 6.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9054 -52.3276 -51.4634 -0.3140 -0.0011 -0.0190

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