GENERAL INFO

Title: 000084436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54866
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: -469.595704641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9878 -5.7365 0.0081 6.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3083 -54.5962 -51.2367 -16.5090 -0.0026 0.0291

JOB |

Energies

Energy Value Units
SCF Done: -469.595731528 Eh
Zero-point correction 0.100323 Eh
Thermal correction to Energy 0.108135 Eh
Thermal correction to Enthalpy 0.109079 Eh
Thermal correction to Gibbs Free Energy 0.067174 Eh
Sum of electronic and zero-point Energies -469.495409 Eh
Sum of electronic and thermal Energies -469.487596 Eh
Sum of electronic and thermal Enthalpies -469.486652 Eh
Sum of electronic and thermal Free Energies -469.528558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9675 -4.1420 -0.0094 6.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1310 -66.4574 -51.2375 10.8067 -0.0101 -0.0295

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