GENERAL INFO

Title: 000242059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O6S2
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: -1898.25847895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.0819 -0.0002 4.0819

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9415 -167.2727 -148.3561 -0.0005 31.5434 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1898.25853992 Eh
Zero-point correction 0.286028 Eh
Thermal correction to Energy 0.312032 Eh
Thermal correction to Enthalpy 0.312976 Eh
Thermal correction to Gibbs Free Energy 0.230105 Eh
Sum of electronic and zero-point Energies -1897.972512 Eh
Sum of electronic and thermal Energies -1897.946508 Eh
Sum of electronic and thermal Enthalpies -1897.945564 Eh
Sum of electronic and thermal Free Energies -1898.028435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 4.0808 4.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1914 -130.1016 -170.4319 27.5761 0.0000 -0.0001

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