GENERAL INFO

Title: 000232175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N6O
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: -831.413606190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6830 0.8465 1.3345 4.9425

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6024 -109.5859 -109.7958 -3.2522 1.1954 -5.7495

JOB |

Energies

Energy Value Units
SCF Done: -831.413740534 Eh
Zero-point correction 0.277197 Eh
Thermal correction to Energy 0.293378 Eh
Thermal correction to Enthalpy 0.294322 Eh
Thermal correction to Gibbs Free Energy 0.232915 Eh
Sum of electronic and zero-point Energies -831.136544 Eh
Sum of electronic and thermal Energies -831.120363 Eh
Sum of electronic and thermal Enthalpies -831.119418 Eh
Sum of electronic and thermal Free Energies -831.180826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6747 1.5023 0.5717 4.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6938 -114.9813 -103.8413 -1.2401 3.2297 -0.8305

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