GENERAL INFO

Title: 000265110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO2S
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: -950.723781185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8151 -0.2090 -0.2545 6.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0816 -81.4066 -83.2643 -8.1862 0.1768 2.3574

JOB |

Energies

Energy Value Units
SCF Done: -950.723773413 Eh
Zero-point correction 0.161021 Eh
Thermal correction to Energy 0.173679 Eh
Thermal correction to Enthalpy 0.174623 Eh
Thermal correction to Gibbs Free Energy 0.119921 Eh
Sum of electronic and zero-point Energies -950.562752 Eh
Sum of electronic and thermal Energies -950.550094 Eh
Sum of electronic and thermal Enthalpies -950.549150 Eh
Sum of electronic and thermal Free Energies -950.603852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8128 -0.3239 0.1851 6.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2248 -80.5488 -83.7453 -8.5113 0.8165 1.4880

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