GENERAL INFO

Title: 000265547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O3
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: -931.238065818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0763 1.8674 4.3100 7.6802

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3155 -127.8012 -109.9708 0.2412 5.3372 -6.0711

JOB |

Energies

Energy Value Units
SCF Done: -931.238012095 Eh
Zero-point correction 0.274345 Eh
Thermal correction to Energy 0.291749 Eh
Thermal correction to Enthalpy 0.292693 Eh
Thermal correction to Gibbs Free Energy 0.227123 Eh
Sum of electronic and zero-point Energies -930.963667 Eh
Sum of electronic and thermal Energies -930.946263 Eh
Sum of electronic and thermal Enthalpies -930.945319 Eh
Sum of electronic and thermal Free Energies -931.010890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4153 1.5551 -3.9264 7.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1897 -126.6049 -109.9125 -0.4058 3.2272 7.4033

Report data Creative Commons License
This HTML file Creative Commons License