GENERAL INFO

Title: 000092181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 3 O 3
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: -893.213847738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1364 1.2325 -4.1063 4.7901

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0222 -105.4133 -108.8885 11.9417 4.1965 -0.4189

JOB |

Energies

Energy Value Units
SCF Done: -893.213842398 Eh
Zero-point correction 0.267979 Eh
Thermal correction to Energy 0.285824 Eh
Thermal correction to Enthalpy 0.286768 Eh
Thermal correction to Gibbs Free Energy 0.220588 Eh
Sum of electronic and zero-point Energies -892.945863 Eh
Sum of electronic and thermal Energies -892.928019 Eh
Sum of electronic and thermal Enthalpies -892.927075 Eh
Sum of electronic and thermal Free Energies -892.993254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0438 -1.2708 4.1417 4.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8256 -105.0692 -109.6272 -12.0853 -3.8303 -0.4419

Report data Creative Commons License
This HTML file Creative Commons License