GENERAL INFO

Title: 000215752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127199
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: -666.727639488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7991 0.5083 -0.2461 3.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1090 -82.9496 -92.4245 -7.1791 0.0743 0.1130

JOB |

Energies

Energy Value Units
SCF Done: -666.727633868 Eh
Zero-point correction 0.246845 Eh
Thermal correction to Energy 0.261190 Eh
Thermal correction to Enthalpy 0.262134 Eh
Thermal correction to Gibbs Free Energy 0.204448 Eh
Sum of electronic and zero-point Energies -666.480789 Eh
Sum of electronic and thermal Energies -666.466444 Eh
Sum of electronic and thermal Enthalpies -666.465500 Eh
Sum of electronic and thermal Free Energies -666.523186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8060 -0.4465 0.2589 3.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6940 -83.1964 -92.4108 7.0449 -0.2570 -0.0749

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