GENERAL INFO

Title: 000030708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 1 O 1 S 1
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: -1149.23492133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2065 -1.3980 -0.6943 1.5745

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8614 -127.0525 -118.5307 -1.3511 -4.3293 -4.0925

JOB |

Energies

Energy Value Units
SCF Done: -1149.23489678 Eh
Zero-point correction 0.336772 Eh
Thermal correction to Energy 0.354220 Eh
Thermal correction to Enthalpy 0.355165 Eh
Thermal correction to Gibbs Free Energy 0.290584 Eh
Sum of electronic and zero-point Energies -1148.898125 Eh
Sum of electronic and thermal Energies -1148.880676 Eh
Sum of electronic and thermal Enthalpies -1148.879732 Eh
Sum of electronic and thermal Free Energies -1148.944313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1963 1.3266 -0.8247 1.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0292 -126.5525 -119.2332 -0.7511 4.6326 5.0213

Report data Creative Commons License
This HTML file Creative Commons License