GENERAL INFO

Title: 000236664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O2S
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: -1083.34084524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5930 -4.8150 -0.5238 6.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4805 -106.8684 -103.1264 -9.6357 -4.0816 10.3767

JOB |

Energies

Energy Value Units
SCF Done: -1083.34082126 Eh
Zero-point correction 0.209906 Eh
Thermal correction to Energy 0.226132 Eh
Thermal correction to Enthalpy 0.227076 Eh
Thermal correction to Gibbs Free Energy 0.165650 Eh
Sum of electronic and zero-point Energies -1083.130915 Eh
Sum of electronic and thermal Energies -1083.114689 Eh
Sum of electronic and thermal Enthalpies -1083.113745 Eh
Sum of electronic and thermal Free Energies -1083.175172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3191 -4.9939 0.6439 6.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3827 -110.5702 -101.7040 7.4036 -5.4442 -10.0776

Report data Creative Commons License
This HTML file Creative Commons License