GENERAL INFO

Title: 000101661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 5 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: -1154.01457670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3961 8.7579 1.4704 15.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5339 -124.6757 -130.8566 -7.1707 5.6255 -1.6374

JOB |

Energies

Energy Value Units
SCF Done: -1154.01457479 Eh
Zero-point correction 0.307475 Eh
Thermal correction to Energy 0.329017 Eh
Thermal correction to Enthalpy 0.329961 Eh
Thermal correction to Gibbs Free Energy 0.256145 Eh
Sum of electronic and zero-point Energies -1153.707100 Eh
Sum of electronic and thermal Energies -1153.685558 Eh
Sum of electronic and thermal Enthalpies -1153.684614 Eh
Sum of electronic and thermal Free Energies -1153.758430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6112 9.8441 -0.8955 15.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3597 -127.5568 -130.7723 14.4977 7.5182 0.7169

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