GENERAL INFO

Title: 000152929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1001.80934450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2342 -5.2373 0.9271 9.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8242 -100.7799 -107.1617 29.2992 21.6394 2.9335

JOB |

Energies

Energy Value Units
SCF Done: -1001.80933781 Eh
Zero-point correction 0.284518 Eh
Thermal correction to Energy 0.305614 Eh
Thermal correction to Enthalpy 0.306558 Eh
Thermal correction to Gibbs Free Energy 0.232609 Eh
Sum of electronic and zero-point Energies -1001.524820 Eh
Sum of electronic and thermal Energies -1001.503724 Eh
Sum of electronic and thermal Enthalpies -1001.502780 Eh
Sum of electronic and thermal Free Energies -1001.576729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2564 3.8093 3.6610 9.8021

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5861 -98.6908 -108.3107 36.2734 -1.2897 0.6963

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