GENERAL INFO

Title: 000256962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO2S
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: -1028.16812535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5129 2.4515 -0.1004 3.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4892 -102.4492 -92.4313 3.5969 -3.5571 2.4429

JOB |

Energies

Energy Value Units
SCF Done: -1028.16816527 Eh
Zero-point correction 0.198178 Eh
Thermal correction to Energy 0.211825 Eh
Thermal correction to Enthalpy 0.212769 Eh
Thermal correction to Gibbs Free Energy 0.156422 Eh
Sum of electronic and zero-point Energies -1027.969988 Eh
Sum of electronic and thermal Energies -1027.956340 Eh
Sum of electronic and thermal Enthalpies -1027.955396 Eh
Sum of electronic and thermal Free Energies -1028.011744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4951 -2.4521 0.3147 3.5124

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4480 -102.0281 -93.3895 -3.2951 4.4019 3.4182

Report data Creative Commons License
This HTML file Creative Commons License