GENERAL INFO

Title: 000075955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -677.798398738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7608 2.4231 0.6764 3.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2341 -70.9106 -62.5513 3.1628 -1.8340 0.8466

JOB |

Energies

Energy Value Units
SCF Done: -677.798364048 Eh
Zero-point correction 0.113118 Eh
Thermal correction to Energy 0.124320 Eh
Thermal correction to Enthalpy 0.125264 Eh
Thermal correction to Gibbs Free Energy 0.075224 Eh
Sum of electronic and zero-point Energies -677.685246 Eh
Sum of electronic and thermal Energies -677.674045 Eh
Sum of electronic and thermal Enthalpies -677.673100 Eh
Sum of electronic and thermal Free Energies -677.723140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9238 0.9074 0.2408 3.0708

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6176 -73.5742 -62.2145 -2.2520 -0.2003 -0.1667

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