GENERAL INFO

Title: 000070777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -837.644809660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2191 -2.9931 -0.0204 3.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9185 -64.7738 -76.9309 15.1384 -0.0468 -0.0671

JOB |

Energies

Energy Value Units
SCF Done: -837.644800772 Eh
Zero-point correction 0.150158 Eh
Thermal correction to Energy 0.160603 Eh
Thermal correction to Enthalpy 0.161547 Eh
Thermal correction to Gibbs Free Energy 0.113364 Eh
Sum of electronic and zero-point Energies -837.494643 Eh
Sum of electronic and thermal Energies -837.484198 Eh
Sum of electronic and thermal Enthalpies -837.483253 Eh
Sum of electronic and thermal Free Energies -837.531437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3581 2.9325 0.0239 3.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5381 -66.0167 -76.9305 -16.4287 0.0233 -0.0421

Report data Creative Commons License
This HTML file Creative Commons License