GENERAL INFO

Title: 000035515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -662.282045866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1003 0.5950 1.2975 6.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1248 -94.2311 -77.8537 -1.0664 -2.5282 7.7989

JOB |

Energies

Energy Value Units
SCF Done: -662.282058979 Eh
Zero-point correction 0.175879 Eh
Thermal correction to Energy 0.187340 Eh
Thermal correction to Enthalpy 0.188285 Eh
Thermal correction to Gibbs Free Energy 0.137292 Eh
Sum of electronic and zero-point Energies -662.106180 Eh
Sum of electronic and thermal Energies -662.094719 Eh
Sum of electronic and thermal Enthalpies -662.093774 Eh
Sum of electronic and thermal Free Energies -662.144767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1153 0.0079 -1.3626 6.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3419 -97.3425 -74.6884 0.0072 2.5618 -0.4032

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