GENERAL INFO

Title: 000193762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 O 2 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: -1083.43493913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2880 2.4866 -0.7307 3.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1668 -93.0535 -100.8282 2.4375 -10.0726 -5.2267

JOB |

Energies

Energy Value Units
SCF Done: -1083.43488692 Eh
Zero-point correction 0.211606 Eh
Thermal correction to Energy 0.227160 Eh
Thermal correction to Enthalpy 0.228104 Eh
Thermal correction to Gibbs Free Energy 0.167849 Eh
Sum of electronic and zero-point Energies -1083.223281 Eh
Sum of electronic and thermal Energies -1083.207727 Eh
Sum of electronic and thermal Enthalpies -1083.206783 Eh
Sum of electronic and thermal Free Energies -1083.267038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1410 2.6107 -0.7417 3.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4298 -94.8457 -99.9244 2.2014 -10.2229 -4.8210

Report data Creative Commons License
This HTML file Creative Commons License