GENERAL INFO

Title: 000224792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO3S
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: -1141.33663076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1771 2.5827 0.2996 2.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6843 -112.2203 -105.4933 -8.6644 0.7945 0.2247

JOB |

Energies

Energy Value Units
SCF Done: -1141.33660715 Eh
Zero-point correction 0.206520 Eh
Thermal correction to Energy 0.222242 Eh
Thermal correction to Enthalpy 0.223187 Eh
Thermal correction to Gibbs Free Energy 0.161756 Eh
Sum of electronic and zero-point Energies -1141.130087 Eh
Sum of electronic and thermal Energies -1141.114365 Eh
Sum of electronic and thermal Enthalpies -1141.113421 Eh
Sum of electronic and thermal Free Energies -1141.174851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7758 -2.4092 0.6193 2.6057

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7045 -114.5952 -105.6381 0.7166 -1.4567 1.0920

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