GENERAL INFO

Title: 000003155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 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: -1188.22745537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0661 0.9872 -0.1720 2.2963

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8409 -120.8278 -129.7771 -1.4460 0.4720 -2.9180

JOB |

Energies

Energy Value Units
SCF Done: -1188.22737688 Eh
Zero-point correction 0.345796 Eh
Thermal correction to Energy 0.364856 Eh
Thermal correction to Enthalpy 0.365801 Eh
Thermal correction to Gibbs Free Energy 0.297498 Eh
Sum of electronic and zero-point Energies -1187.881581 Eh
Sum of electronic and thermal Energies -1187.862521 Eh
Sum of electronic and thermal Enthalpies -1187.861576 Eh
Sum of electronic and thermal Free Energies -1187.929879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2191 -0.5709 0.1585 2.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9246 -121.7908 -129.6396 3.1106 -1.3322 -2.9864

Report data Creative Commons License
This HTML file Creative Commons License