GENERAL INFO

Title: 000218466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3O
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: -666.691873888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8071 -0.6828 -0.5389 4.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4994 -86.7385 -82.3972 -7.1024 -0.9830 0.2557

JOB |

Energies

Energy Value Units
SCF Done: -666.691875571 Eh
Zero-point correction 0.247539 Eh
Thermal correction to Energy 0.260891 Eh
Thermal correction to Enthalpy 0.261835 Eh
Thermal correction to Gibbs Free Energy 0.206095 Eh
Sum of electronic and zero-point Energies -666.444336 Eh
Sum of electronic and thermal Energies -666.430985 Eh
Sum of electronic and thermal Enthalpies -666.430041 Eh
Sum of electronic and thermal Free Energies -666.485781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7831 0.8525 0.5139 4.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4840 -84.1170 -86.0025 -5.2964 -7.3852 -2.5807

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