GENERAL INFO

Title: 000044184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 5 O 5
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: -1306.01080095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5699 1.1241 4.5342 11.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5783 -162.1641 -155.0812 -5.7414 7.1454 1.7082

JOB |

Energies

Energy Value Units
SCF Done: -1306.01078263 Eh
Zero-point correction 0.328742 Eh
Thermal correction to Energy 0.352267 Eh
Thermal correction to Enthalpy 0.353211 Eh
Thermal correction to Gibbs Free Energy 0.274387 Eh
Sum of electronic and zero-point Energies -1305.682040 Eh
Sum of electronic and thermal Energies -1305.658516 Eh
Sum of electronic and thermal Enthalpies -1305.657572 Eh
Sum of electronic and thermal Free Energies -1305.736396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5972 -1.5950 4.3247 11.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0076 -161.5224 -155.2723 -5.4487 -7.4075 -2.5742

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