GENERAL INFO

Title: 000280935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO2S
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: -912.583413888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7737 0.0967 -2.8618 4.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3547 -74.3432 -83.7407 -0.5248 -13.7429 0.4252

JOB |

Energies

Energy Value Units
SCF Done: -912.583423234 Eh
Zero-point correction 0.153444 Eh
Thermal correction to Energy 0.166098 Eh
Thermal correction to Enthalpy 0.167042 Eh
Thermal correction to Gibbs Free Energy 0.113480 Eh
Sum of electronic and zero-point Energies -912.429979 Eh
Sum of electronic and thermal Energies -912.417325 Eh
Sum of electronic and thermal Enthalpies -912.416381 Eh
Sum of electronic and thermal Free Energies -912.469943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6900 0.1356 2.9673 4.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1000 -74.3400 -84.6281 0.5358 -12.5265 -0.5421

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