GENERAL INFO

Title: 000026385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16982
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: -469.468764416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0092 2.8008 0.0022 8.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7509 -53.4123 -51.4694 -0.1593 -0.0074 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -469.468764509 Eh
Zero-point correction 0.098421 Eh
Thermal correction to Energy 0.106347 Eh
Thermal correction to Enthalpy 0.107292 Eh
Thermal correction to Gibbs Free Energy 0.065254 Eh
Sum of electronic and zero-point Energies -469.370343 Eh
Sum of electronic and thermal Energies -469.362417 Eh
Sum of electronic and thermal Enthalpies -469.361473 Eh
Sum of electronic and thermal Free Energies -469.403511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0066 2.8081 0.0006 8.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8931 -53.8138 -51.4694 -0.7511 -0.0087 -0.0008

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