GENERAL INFO

Title: 000132232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 3 O 1
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: -666.670138046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8259 -0.3407 -1.0783 1.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7522 -95.4655 -86.5995 -13.6477 2.5868 1.9731

JOB |

Energies

Energy Value Units
SCF Done: -666.670084157 Eh
Zero-point correction 0.248570 Eh
Thermal correction to Energy 0.261257 Eh
Thermal correction to Enthalpy 0.262201 Eh
Thermal correction to Gibbs Free Energy 0.206311 Eh
Sum of electronic and zero-point Energies -666.421515 Eh
Sum of electronic and thermal Energies -666.408827 Eh
Sum of electronic and thermal Enthalpies -666.407883 Eh
Sum of electronic and thermal Free Energies -666.463774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8795 -0.4106 1.0089 1.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8425 -95.9979 -87.0106 13.0553 2.6736 -3.1828

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