GENERAL INFO

Title: 000232301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N6O
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: -827.799778148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3666 2.4621 -3.3901 11.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0434 -98.9521 -100.8627 -20.8703 17.7462 3.3230

JOB |

Energies

Energy Value Units
SCF Done: -827.799819240 Eh
Zero-point correction 0.207539 Eh
Thermal correction to Energy 0.222259 Eh
Thermal correction to Enthalpy 0.223203 Eh
Thermal correction to Gibbs Free Energy 0.163634 Eh
Sum of electronic and zero-point Energies -827.592280 Eh
Sum of electronic and thermal Energies -827.577560 Eh
Sum of electronic and thermal Enthalpies -827.576616 Eh
Sum of electronic and thermal Free Energies -827.636185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0008 4.7215 -1.6465 11.1812

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3045 -107.3940 -97.1414 -28.2806 3.0425 2.5478

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