GENERAL INFO

Title: 000020943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 4 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: -1825.56790271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1337 4.6666 0.0157 5.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5762 -163.7716 -160.6365 -5.3017 18.8324 0.3682

JOB |

Energies

Energy Value Units
SCF Done: -1825.56792170 Eh
Zero-point correction 0.317327 Eh
Thermal correction to Energy 0.341471 Eh
Thermal correction to Enthalpy 0.342415 Eh
Thermal correction to Gibbs Free Energy 0.260348 Eh
Sum of electronic and zero-point Energies -1825.250594 Eh
Sum of electronic and thermal Energies -1825.226451 Eh
Sum of electronic and thermal Enthalpies -1825.225507 Eh
Sum of electronic and thermal Free Energies -1825.307573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9918 4.6689 -0.9225 5.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3049 -162.0255 -166.9344 -1.6013 14.0977 0.5345

Report data Creative Commons License
This HTML file Creative Commons License