GENERAL INFO

Title: 000222230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130093
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: -1898.24058457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1145 0.1571 -9.4293 9.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5657 -175.9077 -162.8417 20.5900 -0.6222 -0.4138

JOB |

Energies

Energy Value Units
SCF Done: -1898.24052578 Eh
Zero-point correction 0.286101 Eh
Thermal correction to Energy 0.311248 Eh
Thermal correction to Enthalpy 0.312193 Eh
Thermal correction to Gibbs Free Energy 0.233908 Eh
Sum of electronic and zero-point Energies -1897.954424 Eh
Sum of electronic and thermal Energies -1897.929277 Eh
Sum of electronic and thermal Enthalpies -1897.928333 Eh
Sum of electronic and thermal Free Energies -1898.006617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0051 9.4315 -0.0014 9.4315

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2567 -155.9634 -173.2139 0.0076 25.0621 0.0052

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