GENERAL INFO

Title: 000280717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO2S2
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: -1387.99047154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7817 -1.7766 0.0039 7.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5874 -98.0048 -107.0582 -0.7594 0.0011 -0.0192

JOB |

Energies

Energy Value Units
SCF Done: -1387.99047204 Eh
Zero-point correction 0.193554 Eh
Thermal correction to Energy 0.207627 Eh
Thermal correction to Enthalpy 0.208571 Eh
Thermal correction to Gibbs Free Energy 0.150890 Eh
Sum of electronic and zero-point Energies -1387.796918 Eh
Sum of electronic and thermal Energies -1387.782845 Eh
Sum of electronic and thermal Enthalpies -1387.781901 Eh
Sum of electronic and thermal Free Energies -1387.839582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7788 -0.0013 1.7894 7.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0395 -107.0583 -97.8988 -0.0005 -0.2253 -0.0079

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