GENERAL INFO

Title: 000100516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81578
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: -1532.28207832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9810 0.4320 -0.1311 1.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7427 -174.4066 -177.0243 25.5808 23.3073 2.5139

JOB |

Energies

Energy Value Units
SCF Done: -1532.28201290 Eh
Zero-point correction 0.403950 Eh
Thermal correction to Energy 0.432426 Eh
Thermal correction to Enthalpy 0.433370 Eh
Thermal correction to Gibbs Free Energy 0.341905 Eh
Sum of electronic and zero-point Energies -1531.878063 Eh
Sum of electronic and thermal Energies -1531.849587 Eh
Sum of electronic and thermal Enthalpies -1531.848642 Eh
Sum of electronic and thermal Free Energies -1531.940108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0058 0.3358 -0.2030 1.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2085 -179.3546 -179.9677 27.6077 23.5845 -1.3350

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