GENERAL INFO

Title: 000005255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -1138.79441911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2040 -2.3664 1.0454 4.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1242 -119.9412 -126.2640 -9.7827 1.3853 -5.6034

JOB |

Energies

Energy Value Units
SCF Done: -1138.79437417 Eh
Zero-point correction 0.279425 Eh
Thermal correction to Energy 0.302540 Eh
Thermal correction to Enthalpy 0.303485 Eh
Thermal correction to Gibbs Free Energy 0.221094 Eh
Sum of electronic and zero-point Energies -1138.514949 Eh
Sum of electronic and thermal Energies -1138.491834 Eh
Sum of electronic and thermal Enthalpies -1138.490890 Eh
Sum of electronic and thermal Free Energies -1138.573281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6310 -1.0426 3.6352 4.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3982 -127.0153 -123.1958 -4.0079 -2.9238 -4.2292

Report data Creative Commons License
This HTML file Creative Commons License