GENERAL INFO

Title: 000019281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 O 3
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: -737.263198805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1738 3.3170 1.7804 8.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5676 -83.8511 -88.5694 -3.7916 -8.4759 0.1585

JOB |

Energies

Energy Value Units
SCF Done: -737.263218241 Eh
Zero-point correction 0.175860 Eh
Thermal correction to Energy 0.189077 Eh
Thermal correction to Enthalpy 0.190022 Eh
Thermal correction to Gibbs Free Energy 0.134353 Eh
Sum of electronic and zero-point Energies -737.087359 Eh
Sum of electronic and thermal Energies -737.074141 Eh
Sum of electronic and thermal Enthalpies -737.073197 Eh
Sum of electronic and thermal Free Energies -737.128865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0885 -3.8059 1.0359 8.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1669 -83.7143 -87.5837 -6.1189 6.8013 0.6579

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