GENERAL INFO

Title: 000223802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O8S
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: -1575.78044002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4984 -4.5987 0.0716 7.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3405 -155.9789 -147.9545 22.4234 8.8149 -1.4807

JOB |

Energies

Energy Value Units
SCF Done: -1575.78041864 Eh
Zero-point correction 0.308512 Eh
Thermal correction to Energy 0.332808 Eh
Thermal correction to Enthalpy 0.333752 Eh
Thermal correction to Gibbs Free Energy 0.252057 Eh
Sum of electronic and zero-point Energies -1575.471906 Eh
Sum of electronic and thermal Energies -1575.447611 Eh
Sum of electronic and thermal Enthalpies -1575.446667 Eh
Sum of electronic and thermal Free Energies -1575.528361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2123 3.5537 3.4881 7.9617

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1671 -149.3925 -149.4183 0.9966 -21.5180 -6.6870

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