GENERAL INFO

Title: 000196126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 O 7
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: -1025.54122444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8669 -0.4676 2.1579 2.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1089 -110.4229 -108.4365 -5.7223 -10.1401 -8.9601

JOB |

Energies

Energy Value Units
SCF Done: -1025.54125780 Eh
Zero-point correction 0.268771 Eh
Thermal correction to Energy 0.289834 Eh
Thermal correction to Enthalpy 0.290778 Eh
Thermal correction to Gibbs Free Energy 0.218044 Eh
Sum of electronic and zero-point Energies -1025.272486 Eh
Sum of electronic and thermal Energies -1025.251424 Eh
Sum of electronic and thermal Enthalpies -1025.250480 Eh
Sum of electronic and thermal Free Energies -1025.323214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9714 -0.4590 -2.1149 2.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2429 -109.8880 -110.3589 -5.3234 12.9311 4.7314

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