GENERAL INFO

Title: 000085592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 2 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: -1674.12299411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 -0.6285 0.0136 0.6287

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6220 -161.2929 -144.5909 1.7539 27.8123 0.3612

JOB |

Energies

Energy Value Units
SCF Done: -1674.12296901 Eh
Zero-point correction 0.287166 Eh
Thermal correction to Energy 0.309733 Eh
Thermal correction to Enthalpy 0.310677 Eh
Thermal correction to Gibbs Free Energy 0.229626 Eh
Sum of electronic and zero-point Energies -1673.835803 Eh
Sum of electronic and thermal Energies -1673.813236 Eh
Sum of electronic and thermal Enthalpies -1673.812292 Eh
Sum of electronic and thermal Free Energies -1673.893343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0188 0.6281 0.0219 0.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0159 -161.0049 -146.1611 -0.2044 -25.6509 0.1202

Report data Creative Commons License
This HTML file Creative Commons License