GENERAL INFO

Title: 000147370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -947.892215063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6176 -0.6803 0.0138 0.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8766 -134.5573 -101.5951 12.1128 0.0426 0.0632

JOB |

Energies

Energy Value Units
SCF Done: -947.892221582 Eh
Zero-point correction 0.219089 Eh
Thermal correction to Energy 0.236983 Eh
Thermal correction to Enthalpy 0.237927 Eh
Thermal correction to Gibbs Free Energy 0.170732 Eh
Sum of electronic and zero-point Energies -947.673132 Eh
Sum of electronic and thermal Energies -947.655238 Eh
Sum of electronic and thermal Enthalpies -947.654294 Eh
Sum of electronic and thermal Free Energies -947.721490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6309 0.6680 0.0134 0.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5099 -134.9288 -101.5949 10.8248 -0.0454 -0.0296

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