GENERAL INFO

Title: 000138464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -871.898972256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.0003 -0.0001 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3525 -105.9154 -96.6683 -3.5773 -12.3309 -0.8184

JOB |

Energies

Energy Value Units
SCF Done: -871.898982242 Eh
Zero-point correction 0.209883 Eh
Thermal correction to Energy 0.227299 Eh
Thermal correction to Enthalpy 0.228243 Eh
Thermal correction to Gibbs Free Energy 0.159874 Eh
Sum of electronic and zero-point Energies -871.689100 Eh
Sum of electronic and thermal Energies -871.671684 Eh
Sum of electronic and thermal Enthalpies -871.670739 Eh
Sum of electronic and thermal Free Energies -871.739108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.0003 -0.0001 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8989 -105.5752 -96.4633 -1.6579 13.1292 2.0973

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