GENERAL INFO

Title: 000191123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 7 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1000.10304540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5884 -4.9429 1.6740 5.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7010 -81.8685 -102.4981 11.6256 1.0182 21.9657

JOB |

Energies

Energy Value Units
SCF Done: -1000.10298978 Eh
Zero-point correction 0.301706 Eh
Thermal correction to Energy 0.320241 Eh
Thermal correction to Enthalpy 0.321185 Eh
Thermal correction to Gibbs Free Energy 0.255180 Eh
Sum of electronic and zero-point Energies -999.801284 Eh
Sum of electronic and thermal Energies -999.782749 Eh
Sum of electronic and thermal Enthalpies -999.781804 Eh
Sum of electronic and thermal Free Energies -999.847810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1587 -1.4330 3.7632 5.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9204 -106.3285 -113.0396 -29.1260 -4.6015 3.4431

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