GENERAL INFO

Title: 000184799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 N 1 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: -583.258876030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0321 0.8274 1.1346 1.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1390 -50.3889 -51.8444 2.7283 -5.8322 1.5036

JOB |

Energies

Energy Value Units
SCF Done: -583.258882519 Eh
Zero-point correction 0.066523 Eh
Thermal correction to Energy 0.076164 Eh
Thermal correction to Enthalpy 0.077108 Eh
Thermal correction to Gibbs Free Energy 0.030436 Eh
Sum of electronic and zero-point Energies -583.192359 Eh
Sum of electronic and thermal Energies -583.182718 Eh
Sum of electronic and thermal Enthalpies -583.181774 Eh
Sum of electronic and thermal Free Energies -583.228446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1591 1.2886 -0.1816 1.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5293 -51.1928 -50.8634 -4.4254 -4.6349 -1.4392

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