GENERAL INFO

Title: 000092751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 8
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: -1098.27377912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8435 1.4206 -0.5454 3.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8711 -101.3739 -119.8681 27.5628 3.2693 7.5193

JOB |

Energies

Energy Value Units
SCF Done: -1098.27374230 Eh
Zero-point correction 0.232032 Eh
Thermal correction to Energy 0.250677 Eh
Thermal correction to Enthalpy 0.251621 Eh
Thermal correction to Gibbs Free Energy 0.185318 Eh
Sum of electronic and zero-point Energies -1098.041710 Eh
Sum of electronic and thermal Energies -1098.023066 Eh
Sum of electronic and thermal Enthalpies -1098.022121 Eh
Sum of electronic and thermal Free Energies -1098.088424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8801 1.2337 0.7652 3.2253

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6967 -104.1699 -120.7155 -29.8660 3.1938 -4.9561

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