GENERAL INFO

Title: 000133440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 6
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: -1024.06826161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3170 0.0075 0.8435 0.9011

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5262 -143.7385 -110.5118 -0.0704 -1.4008 0.0585

JOB |

Energies

Energy Value Units
SCF Done: -1024.06825686 Eh
Zero-point correction 0.232049 Eh
Thermal correction to Energy 0.250409 Eh
Thermal correction to Enthalpy 0.251353 Eh
Thermal correction to Gibbs Free Energy 0.181370 Eh
Sum of electronic and zero-point Energies -1023.836207 Eh
Sum of electronic and thermal Energies -1023.817848 Eh
Sum of electronic and thermal Enthalpies -1023.816904 Eh
Sum of electronic and thermal Free Energies -1023.886887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3271 0.0094 -0.8396 0.9011

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5356 -143.7381 -110.5471 -0.0482 -0.8521 -0.1514

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