GENERAL INFO

Title: 000059703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 1 O 2 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: -1621.10936421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4363 -1.3520 -1.7326 2.2406

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6924 -126.6731 -143.9226 -2.6207 6.9868 0.9437

JOB |

Energies

Energy Value Units
SCF Done: -1621.10938383 Eh
Zero-point correction 0.311621 Eh
Thermal correction to Energy 0.334277 Eh
Thermal correction to Enthalpy 0.335221 Eh
Thermal correction to Gibbs Free Energy 0.257140 Eh
Sum of electronic and zero-point Energies -1620.797763 Eh
Sum of electronic and thermal Energies -1620.775107 Eh
Sum of electronic and thermal Enthalpies -1620.774163 Eh
Sum of electronic and thermal Free Energies -1620.852244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8151 -1.2806 -1.6482 2.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6090 -119.6971 -144.2128 -3.2367 5.0018 -5.0432

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