GENERAL INFO

Title: 000125704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 6 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: -1516.27573009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0686 -4.8838 -1.2613 5.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5020 -190.5618 -182.8243 24.1692 14.9694 2.8634

JOB |

Energies

Energy Value Units
SCF Done: -1516.27569248 Eh
Zero-point correction 0.415977 Eh
Thermal correction to Energy 0.444050 Eh
Thermal correction to Enthalpy 0.444994 Eh
Thermal correction to Gibbs Free Energy 0.356305 Eh
Sum of electronic and zero-point Energies -1515.859716 Eh
Sum of electronic and thermal Energies -1515.831643 Eh
Sum of electronic and thermal Enthalpies -1515.830699 Eh
Sum of electronic and thermal Free Energies -1515.919387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5506 -4.6983 0.9850 5.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1494 -201.3194 -187.5934 -17.4456 11.1782 4.2444

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