GENERAL INFO

Title: 000258372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N3O2
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: -776.323579311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5022 -1.2904 0.9374 8.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7774 -103.5735 -96.5303 -1.5341 -0.3512 0.4645

JOB |

Energies

Energy Value Units
SCF Done: -776.323548939 Eh
Zero-point correction 0.190554 Eh
Thermal correction to Energy 0.203673 Eh
Thermal correction to Enthalpy 0.204617 Eh
Thermal correction to Gibbs Free Energy 0.150145 Eh
Sum of electronic and zero-point Energies -776.132995 Eh
Sum of electronic and thermal Energies -776.119876 Eh
Sum of electronic and thermal Enthalpies -776.118932 Eh
Sum of electronic and thermal Free Energies -776.173403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3574 -2.1821 -0.4633 8.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1308 -100.9671 -99.2486 0.0163 -1.9761 3.4256

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