GENERAL INFO

Title: 000211877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO2S
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: -992.302574809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2615 -3.0308 -2.4059 4.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2940 -96.2419 -94.9128 4.2083 3.3721 -6.0852

JOB |

Energies

Energy Value Units
SCF Done: -992.302505647 Eh
Zero-point correction 0.231885 Eh
Thermal correction to Energy 0.247657 Eh
Thermal correction to Enthalpy 0.248601 Eh
Thermal correction to Gibbs Free Energy 0.187080 Eh
Sum of electronic and zero-point Energies -992.070621 Eh
Sum of electronic and thermal Energies -992.054849 Eh
Sum of electronic and thermal Enthalpies -992.053904 Eh
Sum of electronic and thermal Free Energies -992.115426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7597 3.4305 -2.2853 4.4819

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9509 -98.4282 -93.7400 0.8539 -0.9065 6.1474

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