GENERAL INFO

Title: 000233158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135605
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: -1898.17788364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 0.4030 0.0069 0.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.4250 -140.8273 -154.3266 0.3064 -39.0810 0.1115

JOB |

Energies

Energy Value Units
SCF Done: -1898.17788361 Eh
Zero-point correction 0.286490 Eh
Thermal correction to Energy 0.312152 Eh
Thermal correction to Enthalpy 0.313096 Eh
Thermal correction to Gibbs Free Energy 0.226065 Eh
Sum of electronic and zero-point Energies -1897.891394 Eh
Sum of electronic and thermal Energies -1897.865732 Eh
Sum of electronic and thermal Enthalpies -1897.864788 Eh
Sum of electronic and thermal Free Energies -1897.951818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.4030 0.0035 0.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.3119 -140.7179 -155.4411 -0.0296 -40.3163 -0.0046

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