GENERAL INFO

Title: 000076998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -717.007224197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 0.0113 0.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5640 -75.3819 -64.8443 4.7307 0.0360 -0.0262

JOB |

Energies

Energy Value Units
SCF Done: -717.007223766 Eh
Zero-point correction 0.140739 Eh
Thermal correction to Energy 0.153739 Eh
Thermal correction to Enthalpy 0.154683 Eh
Thermal correction to Gibbs Free Energy 0.098241 Eh
Sum of electronic and zero-point Energies -716.866485 Eh
Sum of electronic and thermal Energies -716.853485 Eh
Sum of electronic and thermal Enthalpies -716.852541 Eh
Sum of electronic and thermal Free Energies -716.908982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 0.0113 0.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5257 -75.4203 -64.8440 4.8711 -0.0020 -0.0016

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