GENERAL INFO

Title: 000163915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1290.31248386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2550 -3.0350 -1.6846 6.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4073 -151.0185 -128.4006 19.6713 6.4666 -3.9489

JOB |

Energies

Energy Value Units
SCF Done: -1290.31239968 Eh
Zero-point correction 0.353533 Eh
Thermal correction to Energy 0.379655 Eh
Thermal correction to Enthalpy 0.380599 Eh
Thermal correction to Gibbs Free Energy 0.296985 Eh
Sum of electronic and zero-point Energies -1289.958867 Eh
Sum of electronic and thermal Energies -1289.932745 Eh
Sum of electronic and thermal Enthalpies -1289.931801 Eh
Sum of electronic and thermal Free Energies -1290.015415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3177 3.1652 -1.1679 6.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4754 -150.8547 -127.7553 19.6492 -3.3248 -0.0286

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