GENERAL INFO

Title: 000298371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3O2
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: -738.368680667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7207 -1.3973 2.4306 3.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6474 -91.9134 -85.9597 -3.6138 6.6283 -6.5455

JOB |

Energies

Energy Value Units
SCF Done: -738.368664884 Eh
Zero-point correction 0.185388 Eh
Thermal correction to Energy 0.198357 Eh
Thermal correction to Enthalpy 0.199301 Eh
Thermal correction to Gibbs Free Energy 0.144579 Eh
Sum of electronic and zero-point Energies -738.183277 Eh
Sum of electronic and thermal Energies -738.170308 Eh
Sum of electronic and thermal Enthalpies -738.169364 Eh
Sum of electronic and thermal Free Energies -738.224086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6831 -2.8261 -0.0290 3.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1378 -81.6811 -96.0971 7.3852 0.0331 -0.0581

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