GENERAL INFO

Title: 000006759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 4 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: -1328.53535274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3892 -7.0249 -2.5903 12.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8694 -163.7106 -151.6553 7.2554 -2.6225 -7.3872

JOB |

Energies

Energy Value Units
SCF Done: -1328.53536448 Eh
Zero-point correction 0.362092 Eh
Thermal correction to Energy 0.388143 Eh
Thermal correction to Enthalpy 0.389087 Eh
Thermal correction to Gibbs Free Energy 0.305768 Eh
Sum of electronic and zero-point Energies -1328.173272 Eh
Sum of electronic and thermal Energies -1328.147222 Eh
Sum of electronic and thermal Enthalpies -1328.146278 Eh
Sum of electronic and thermal Free Energies -1328.229597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4564 7.0479 2.2340 12.8062

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1189 -163.7739 -151.1754 -8.1445 2.6150 -6.7579

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