GENERAL INFO

Title: 000179703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -955.398094430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0908 -1.0404 -0.5109 2.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6319 -78.8871 -94.9890 -3.3056 -0.8559 0.5043

JOB |

Energies

Energy Value Units
SCF Done: -955.398116624 Eh
Zero-point correction 0.237102 Eh
Thermal correction to Energy 0.252295 Eh
Thermal correction to Enthalpy 0.253239 Eh
Thermal correction to Gibbs Free Energy 0.192158 Eh
Sum of electronic and zero-point Energies -955.161014 Eh
Sum of electronic and thermal Energies -955.145822 Eh
Sum of electronic and thermal Enthalpies -955.144877 Eh
Sum of electronic and thermal Free Energies -955.205959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1908 0.8494 -0.4415 2.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5101 -79.4666 -94.9916 -5.5302 1.2178 -0.2785

Report data Creative Commons License
This HTML file Creative Commons License