GENERAL INFO

Title: 000080816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -775.339248520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6510 1.5871 -0.0118 9.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7653 -97.0484 -91.3865 7.9130 0.0946 -0.3220

JOB |

Energies

Energy Value Units
SCF Done: -775.339247109 Eh
Zero-point correction 0.180547 Eh
Thermal correction to Energy 0.194268 Eh
Thermal correction to Enthalpy 0.195212 Eh
Thermal correction to Gibbs Free Energy 0.139159 Eh
Sum of electronic and zero-point Energies -775.158700 Eh
Sum of electronic and thermal Energies -775.144979 Eh
Sum of electronic and thermal Enthalpies -775.144035 Eh
Sum of electronic and thermal Free Energies -775.200088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6322 -1.6979 0.0020 9.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6876 -96.8581 -91.3734 7.9221 -0.0474 -0.0221

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