GENERAL INFO

Title: 000160774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -960.481034704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4644 -2.1832 1.9538 4.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5000 -107.7107 -121.1396 -3.4447 -6.0062 -7.4412

JOB |

Energies

Energy Value Units
SCF Done: -960.481025974 Eh
Zero-point correction 0.258641 Eh
Thermal correction to Energy 0.276665 Eh
Thermal correction to Enthalpy 0.277609 Eh
Thermal correction to Gibbs Free Energy 0.212819 Eh
Sum of electronic and zero-point Energies -960.222385 Eh
Sum of electronic and thermal Energies -960.204361 Eh
Sum of electronic and thermal Enthalpies -960.203417 Eh
Sum of electronic and thermal Free Energies -960.268207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4805 -2.7067 -1.0705 4.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8540 -104.3292 -124.3931 1.2295 -6.7356 1.2320

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