GENERAL INFO

Title: 000218167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O4S2
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: -1633.91179029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0192 1.0238 -1.3668 2.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7232 -126.8870 -125.8684 0.8619 5.9511 1.5701

JOB |

Energies

Energy Value Units
SCF Done: -1633.91176986 Eh
Zero-point correction 0.263760 Eh
Thermal correction to Energy 0.285052 Eh
Thermal correction to Enthalpy 0.285996 Eh
Thermal correction to Gibbs Free Energy 0.209843 Eh
Sum of electronic and zero-point Energies -1633.648010 Eh
Sum of electronic and thermal Energies -1633.626718 Eh
Sum of electronic and thermal Enthalpies -1633.625774 Eh
Sum of electronic and thermal Free Energies -1633.701927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7650 1.5126 1.2604 2.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7054 -127.8562 -126.5924 -0.2641 4.8431 -1.5794

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