GENERAL INFO

Title: 000004112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 8 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: -1587.54771509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8531 1.0297 -0.1344 4.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7366 -167.8099 -196.7445 -8.1275 -43.8366 -4.0038

JOB |

Energies

Energy Value Units
SCF Done: -1587.54771411 Eh
Zero-point correction 0.419544 Eh
Thermal correction to Energy 0.450773 Eh
Thermal correction to Enthalpy 0.451718 Eh
Thermal correction to Gibbs Free Energy 0.350090 Eh
Sum of electronic and zero-point Energies -1587.128170 Eh
Sum of electronic and thermal Energies -1587.096941 Eh
Sum of electronic and thermal Enthalpies -1587.095997 Eh
Sum of electronic and thermal Free Energies -1587.197625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8391 -1.0704 0.2580 4.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8439 -167.5857 -198.7039 8.8274 42.8867 -4.1480

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