GENERAL INFO

Title: 000265543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O8S2
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: -1973.50550081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0294 -8.7495 0.0012 8.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1543 -205.7544 -160.5862 -0.0895 -18.2107 0.0089

JOB |

Energies

Energy Value Units
SCF Done: -1973.50542891 Eh
Zero-point correction 0.305014 Eh
Thermal correction to Energy 0.332004 Eh
Thermal correction to Enthalpy 0.332948 Eh
Thermal correction to Gibbs Free Energy 0.245142 Eh
Sum of electronic and zero-point Energies -1973.200415 Eh
Sum of electronic and thermal Energies -1973.173425 Eh
Sum of electronic and thermal Enthalpies -1973.172481 Eh
Sum of electronic and thermal Free Energies -1973.260287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7494 -0.0046 -0.0027 8.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.5414 -177.8067 -157.9358 0.0072 0.0570 -16.9103

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