GENERAL INFO

Title: 000285186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O3S2
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: -1558.81483014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9082 3.0793 -4.8639 6.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5993 -102.2678 -120.5336 -8.4618 8.2066 -19.4012

JOB |

Energies

Energy Value Units
SCF Done: -1558.81482733 Eh
Zero-point correction 0.261183 Eh
Thermal correction to Energy 0.281516 Eh
Thermal correction to Enthalpy 0.282460 Eh
Thermal correction to Gibbs Free Energy 0.209864 Eh
Sum of electronic and zero-point Energies -1558.553644 Eh
Sum of electronic and thermal Energies -1558.533311 Eh
Sum of electronic and thermal Enthalpies -1558.532367 Eh
Sum of electronic and thermal Free Energies -1558.604964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3635 -2.7358 -0.7276 6.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2511 -130.4633 -119.6213 -2.9139 -7.9280 5.7892

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