GENERAL INFO

Title: 000193372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 2 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: -758.697808456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8995 -0.0999 1.0365 1.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3150 -86.0534 -81.6636 -12.6470 -18.6776 2.3773

JOB |

Energies

Energy Value Units
SCF Done: -758.697790821 Eh
Zero-point correction 0.200205 Eh
Thermal correction to Energy 0.216069 Eh
Thermal correction to Enthalpy 0.217013 Eh
Thermal correction to Gibbs Free Energy 0.154167 Eh
Sum of electronic and zero-point Energies -758.497586 Eh
Sum of electronic and thermal Energies -758.481722 Eh
Sum of electronic and thermal Enthalpies -758.480778 Eh
Sum of electronic and thermal Free Energies -758.543623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9917 0.1819 -0.9369 1.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9250 -85.2576 -85.9322 17.6883 -14.4090 -1.2023

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