GENERAL INFO

Title: 000113078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1694.97598487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1949 -3.4454 1.3774 3.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4148 -143.5521 -143.1459 -4.3473 5.9577 0.0147

JOB |

Energies

Energy Value Units
SCF Done: -1694.97593515 Eh
Zero-point correction 0.294833 Eh
Thermal correction to Energy 0.316775 Eh
Thermal correction to Enthalpy 0.317719 Eh
Thermal correction to Gibbs Free Energy 0.241659 Eh
Sum of electronic and zero-point Energies -1694.681102 Eh
Sum of electronic and thermal Energies -1694.659160 Eh
Sum of electronic and thermal Enthalpies -1694.658216 Eh
Sum of electronic and thermal Free Energies -1694.734276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3866 -3.6315 -0.2896 3.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5490 -141.1256 -144.3582 -4.3483 6.0409 1.7900

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