GENERAL INFO

Title: 000105989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 1 O 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1656.10856454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4241 -5.6849 4.0286 7.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9068 -98.4690 -139.6069 8.7358 -21.1175 2.5400

JOB |

Energies

Energy Value Units
SCF Done: -1656.10854617 Eh
Zero-point correction 0.280962 Eh
Thermal correction to Energy 0.301738 Eh
Thermal correction to Enthalpy 0.302683 Eh
Thermal correction to Gibbs Free Energy 0.228301 Eh
Sum of electronic and zero-point Energies -1655.827584 Eh
Sum of electronic and thermal Energies -1655.806808 Eh
Sum of electronic and thermal Enthalpies -1655.805864 Eh
Sum of electronic and thermal Free Energies -1655.880245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7596 5.1922 -3.9152 8.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3803 -98.1659 -139.2492 -9.5234 18.7349 3.4047

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