GENERAL INFO

Title: 000236567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO2S
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: -1066.08942903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4167 -0.2288 -1.3697 1.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3829 -93.2977 -102.1537 3.9111 -4.6478 9.8194

JOB |

Energies

Energy Value Units
SCF Done: -1066.08941033 Eh
Zero-point correction 0.201082 Eh
Thermal correction to Energy 0.215885 Eh
Thermal correction to Enthalpy 0.216829 Eh
Thermal correction to Gibbs Free Energy 0.156862 Eh
Sum of electronic and zero-point Energies -1065.888328 Eh
Sum of electronic and thermal Energies -1065.873526 Eh
Sum of electronic and thermal Enthalpies -1065.872582 Eh
Sum of electronic and thermal Free Energies -1065.932549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3730 0.7375 -1.1909 1.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7355 -87.2064 -108.4107 1.2841 3.8411 -4.1713

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