GENERAL INFO

Title: 000274114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO2S
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: -951.988208481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2124 -3.4214 -0.3784 3.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3888 -87.5708 -83.4397 -8.4384 -4.8841 -1.2529

JOB |

Energies

Energy Value Units
SCF Done: -951.988213119 Eh
Zero-point correction 0.188363 Eh
Thermal correction to Energy 0.199940 Eh
Thermal correction to Enthalpy 0.200884 Eh
Thermal correction to Gibbs Free Energy 0.149368 Eh
Sum of electronic and zero-point Energies -951.799850 Eh
Sum of electronic and thermal Energies -951.788273 Eh
Sum of electronic and thermal Enthalpies -951.787329 Eh
Sum of electronic and thermal Free Energies -951.838845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2691 -3.4177 -0.1617 3.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7317 -86.8571 -83.5006 -9.0041 -4.2881 -1.2530

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