GENERAL INFO

Title: 000158351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 6 O 6
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: -1514.07786340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0377 -1.0249 -3.7231 3.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7994 -162.5510 -186.9731 12.0108 -23.8956 4.9257

JOB |

Energies

Energy Value Units
SCF Done: -1514.07785482 Eh
Zero-point correction 0.386223 Eh
Thermal correction to Energy 0.415355 Eh
Thermal correction to Enthalpy 0.416299 Eh
Thermal correction to Gibbs Free Energy 0.320074 Eh
Sum of electronic and zero-point Energies -1513.691632 Eh
Sum of electronic and thermal Energies -1513.662500 Eh
Sum of electronic and thermal Enthalpies -1513.661556 Eh
Sum of electronic and thermal Free Energies -1513.757781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0794 1.2851 3.6299 3.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3276 -161.7691 -187.7520 -9.7961 24.2443 2.2565

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