GENERAL INFO

Title: 000006275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 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: -430.338942767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2915 -3.1328 0.0026 4.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9596 -37.5711 -45.0853 -6.2673 -0.0081 0.0099

JOB |

Energies

Energy Value Units
SCF Done: -430.338940438 Eh
Zero-point correction 0.072696 Eh
Thermal correction to Energy 0.078820 Eh
Thermal correction to Enthalpy 0.079764 Eh
Thermal correction to Gibbs Free Energy 0.042182 Eh
Sum of electronic and zero-point Energies -430.266245 Eh
Sum of electronic and thermal Energies -430.260121 Eh
Sum of electronic and thermal Enthalpies -430.259176 Eh
Sum of electronic and thermal Free Energies -430.296759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4516 2.9557 -0.0026 4.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4671 -38.2221 -45.0853 7.5081 0.0085 0.0093

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