GENERAL INFO

Title: 000299070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO2S
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: -991.251402073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2450 0.5181 -2.5300 4.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1134 -86.2731 -94.7764 -6.5331 7.5205 4.5714

JOB |

Energies

Energy Value Units
SCF Done: -991.251407103 Eh
Zero-point correction 0.212183 Eh
Thermal correction to Energy 0.227410 Eh
Thermal correction to Enthalpy 0.228354 Eh
Thermal correction to Gibbs Free Energy 0.167362 Eh
Sum of electronic and zero-point Energies -991.039224 Eh
Sum of electronic and thermal Energies -991.023998 Eh
Sum of electronic and thermal Enthalpies -991.023053 Eh
Sum of electronic and thermal Free Energies -991.084045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2478 0.4312 -2.5427 4.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8626 -86.5551 -94.6964 -5.7946 7.2251 4.8953

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