GENERAL INFO

Title: 000282577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O2S
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: -1084.39220938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2643 5.3705 1.8304 5.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7682 -108.9266 -102.9345 -11.3283 1.9182 -8.3200

JOB |

Energies

Energy Value Units
SCF Done: -1084.39211397 Eh
Zero-point correction 0.227692 Eh
Thermal correction to Energy 0.244947 Eh
Thermal correction to Enthalpy 0.245892 Eh
Thermal correction to Gibbs Free Energy 0.180149 Eh
Sum of electronic and zero-point Energies -1084.164422 Eh
Sum of electronic and thermal Energies -1084.147167 Eh
Sum of electronic and thermal Enthalpies -1084.146222 Eh
Sum of electronic and thermal Free Energies -1084.211965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0659 5.2416 -2.2764 5.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0406 -107.5914 -104.5774 10.2692 1.1024 8.7230

Report data Creative Commons License
This HTML file Creative Commons License