GENERAL INFO

Title: 000028590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -1622.29451732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5906 0.7014 1.9007 2.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5414 -137.3124 -138.4832 0.7845 6.8677 -0.6546

JOB |

Energies

Energy Value Units
SCF Done: -1622.29441862 Eh
Zero-point correction 0.338141 Eh
Thermal correction to Energy 0.358967 Eh
Thermal correction to Enthalpy 0.359911 Eh
Thermal correction to Gibbs Free Energy 0.286455 Eh
Sum of electronic and zero-point Energies -1621.956278 Eh
Sum of electronic and thermal Energies -1621.935452 Eh
Sum of electronic and thermal Enthalpies -1621.934507 Eh
Sum of electronic and thermal Free Energies -1622.007964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6718 -1.3143 1.4530 2.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6766 -137.1467 -138.3380 2.3939 -6.6069 -0.0186

Report data Creative Commons License
This HTML file Creative Commons License