GENERAL INFO

Title: 000262364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO2S
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: -1105.34116777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1412 2.6176 1.2749 2.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1551 -106.0728 -109.8082 2.9957 -9.0763 -8.6070

JOB |

Energies

Energy Value Units
SCF Done: -1105.34117937 Eh
Zero-point correction 0.228234 Eh
Thermal correction to Energy 0.244627 Eh
Thermal correction to Enthalpy 0.245572 Eh
Thermal correction to Gibbs Free Energy 0.181944 Eh
Sum of electronic and zero-point Energies -1105.112946 Eh
Sum of electronic and thermal Energies -1105.096552 Eh
Sum of electronic and thermal Enthalpies -1105.095608 Eh
Sum of electronic and thermal Free Energies -1105.159235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2798 -1.2920 -2.5981 2.9151

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8243 -108.8750 -106.2506 -10.7214 1.6953 -8.1070

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