GENERAL INFO

Title: 000277816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO2S
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: -990.099440783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6702 -3.2097 -0.2692 3.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3477 -96.1420 -85.3125 -4.2680 4.9291 2.0497

JOB |

Energies

Energy Value Units
SCF Done: -990.099431147 Eh
Zero-point correction 0.188577 Eh
Thermal correction to Energy 0.202597 Eh
Thermal correction to Enthalpy 0.203541 Eh
Thermal correction to Gibbs Free Energy 0.142715 Eh
Sum of electronic and zero-point Energies -989.910854 Eh
Sum of electronic and thermal Energies -989.896834 Eh
Sum of electronic and thermal Enthalpies -989.895890 Eh
Sum of electronic and thermal Free Energies -989.956716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6952 -2.6376 -1.8261 3.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2639 -95.5767 -87.9243 -4.4170 2.5516 -3.1435

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