GENERAL INFO

Title: 000020345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1230.10533443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0139 -3.2983 -0.0191 4.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6352 -137.5972 -148.5423 -10.5090 0.1175 10.3942

JOB |

Energies

Energy Value Units
SCF Done: -1230.10540122 Eh
Zero-point correction 0.321087 Eh
Thermal correction to Energy 0.343325 Eh
Thermal correction to Enthalpy 0.344269 Eh
Thermal correction to Gibbs Free Energy 0.265718 Eh
Sum of electronic and zero-point Energies -1229.784314 Eh
Sum of electronic and thermal Energies -1229.762076 Eh
Sum of electronic and thermal Enthalpies -1229.761132 Eh
Sum of electronic and thermal Free Energies -1229.839683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7835 -1.8832 -2.9459 4.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2455 -154.5702 -131.2881 -5.5179 -8.8419 1.4881

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