GENERAL INFO

Title: 000280295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO3S2
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: -1656.81010716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7679 3.9835 3.5864 8.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8866 -144.6098 -141.8856 27.2070 7.0862 -9.1912

JOB |

Energies

Energy Value Units
SCF Done: -1656.81012049 Eh
Zero-point correction 0.285133 Eh
Thermal correction to Energy 0.308180 Eh
Thermal correction to Enthalpy 0.309124 Eh
Thermal correction to Gibbs Free Energy 0.228167 Eh
Sum of electronic and zero-point Energies -1656.524987 Eh
Sum of electronic and thermal Energies -1656.501941 Eh
Sum of electronic and thermal Enthalpies -1656.500997 Eh
Sum of electronic and thermal Free Energies -1656.581953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6680 4.1082 3.6324 8.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2076 -144.2387 -141.0215 25.5626 5.0608 -8.6399

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