GENERAL INFO

Title: 000164085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 7 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: -1532.25523792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9241 4.4014 -2.0019 5.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8350 -183.3718 -191.2313 -19.3015 -38.3836 2.5013

JOB |

Energies

Energy Value Units
SCF Done: -1532.25517613 Eh
Zero-point correction 0.401376 Eh
Thermal correction to Energy 0.431873 Eh
Thermal correction to Enthalpy 0.432817 Eh
Thermal correction to Gibbs Free Energy 0.331258 Eh
Sum of electronic and zero-point Energies -1531.853801 Eh
Sum of electronic and thermal Energies -1531.823303 Eh
Sum of electronic and thermal Enthalpies -1531.822359 Eh
Sum of electronic and thermal Free Energies -1531.923918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9703 -3.7147 3.0669 5.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9585 -183.3104 -192.2552 29.1484 31.5506 -0.4229

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