GENERAL INFO

Title: 000067059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38918
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: -775.337140832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4384 -0.6679 0.1524 6.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6799 -98.2990 -91.4484 24.2790 -0.8343 0.7437

JOB |

Energies

Energy Value Units
SCF Done: -775.337153788 Eh
Zero-point correction 0.180450 Eh
Thermal correction to Energy 0.194197 Eh
Thermal correction to Enthalpy 0.195141 Eh
Thermal correction to Gibbs Free Energy 0.138921 Eh
Sum of electronic and zero-point Energies -775.156704 Eh
Sum of electronic and thermal Energies -775.142957 Eh
Sum of electronic and thermal Enthalpies -775.142012 Eh
Sum of electronic and thermal Free Energies -775.198233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4520 0.5429 -0.0031 6.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5203 -97.3212 -91.4054 24.3101 -0.0163 -0.0323

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