GENERAL INFO

Title: 000174373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 3 O 4
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: -892.184322406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0292 -4.9609 3.8328 6.2691

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8377 -109.3081 -107.5548 13.6361 9.4284 -6.9104

JOB |

Energies

Energy Value Units
SCF Done: -892.184415503 Eh
Zero-point correction 0.258451 Eh
Thermal correction to Energy 0.276061 Eh
Thermal correction to Enthalpy 0.277006 Eh
Thermal correction to Gibbs Free Energy 0.213017 Eh
Sum of electronic and zero-point Energies -891.925964 Eh
Sum of electronic and thermal Energies -891.908354 Eh
Sum of electronic and thermal Enthalpies -891.907410 Eh
Sum of electronic and thermal Free Energies -891.971399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7893 4.5257 4.2660 6.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5732 -114.9696 -106.7021 11.2877 -7.3608 6.5003

Report data Creative Commons License
This HTML file Creative Commons License