GENERAL INFO

Title: 000104961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 O 6 S 2
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: -1936.60974148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5291 -5.2217 -0.7049 5.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8407 -164.9586 -170.0536 -7.8891 4.4535 2.8313

JOB |

Energies

Energy Value Units
SCF Done: -1936.60976054 Eh
Zero-point correction 0.296773 Eh
Thermal correction to Energy 0.321774 Eh
Thermal correction to Enthalpy 0.322719 Eh
Thermal correction to Gibbs Free Energy 0.237940 Eh
Sum of electronic and zero-point Energies -1936.312987 Eh
Sum of electronic and thermal Energies -1936.287986 Eh
Sum of electronic and thermal Enthalpies -1936.287042 Eh
Sum of electronic and thermal Free Energies -1936.371821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0113 5.0088 0.0028 5.8443

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1170 -166.6441 -171.2195 3.8317 -3.7887 2.5001

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