GENERAL INFO

Title: 000295822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O
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: -625.139193601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6680 -0.3346 0.0533 2.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8480 -90.9654 -86.8208 -2.8534 0.4579 0.6385

JOB |

Energies

Energy Value Units
SCF Done: -625.139235772 Eh
Zero-point correction 0.173970 Eh
Thermal correction to Energy 0.186651 Eh
Thermal correction to Enthalpy 0.187595 Eh
Thermal correction to Gibbs Free Energy 0.133325 Eh
Sum of electronic and zero-point Energies -624.965265 Eh
Sum of electronic and thermal Energies -624.952585 Eh
Sum of electronic and thermal Enthalpies -624.951641 Eh
Sum of electronic and thermal Free Energies -625.005911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6743 0.2821 0.0048 2.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4503 -91.1479 -86.7264 -2.3870 0.0189 -0.0031

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