GENERAL INFO

Title: 000113079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1695.37742667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5391 1.2984 2.4713 3.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8635 -107.1062 -138.4805 5.9852 15.0972 -5.4749

JOB |

Energies

Energy Value Units
SCF Done: -1695.37735279 Eh
Zero-point correction 0.308012 Eh
Thermal correction to Energy 0.330003 Eh
Thermal correction to Enthalpy 0.330948 Eh
Thermal correction to Gibbs Free Energy 0.256252 Eh
Sum of electronic and zero-point Energies -1695.069341 Eh
Sum of electronic and thermal Energies -1695.047349 Eh
Sum of electronic and thermal Enthalpies -1695.046405 Eh
Sum of electronic and thermal Free Energies -1695.121101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6420 -0.4922 1.8928 5.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8263 -106.7765 -141.5305 2.5359 13.9965 1.1602

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