GENERAL INFO

Title: 000257467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161828
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: -951.821554415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3989 3.2427 -1.4616 4.2902

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7455 -90.0730 -82.0285 2.5692 -3.0740 2.0553

JOB |

Energies

Energy Value Units
SCF Done: -951.821493266 Eh
Zero-point correction 0.181366 Eh
Thermal correction to Energy 0.195082 Eh
Thermal correction to Enthalpy 0.196026 Eh
Thermal correction to Gibbs Free Energy 0.139239 Eh
Sum of electronic and zero-point Energies -951.640127 Eh
Sum of electronic and thermal Energies -951.626411 Eh
Sum of electronic and thermal Enthalpies -951.625467 Eh
Sum of electronic and thermal Free Energies -951.682255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3693 -1.3973 3.2920 4.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8560 -84.5757 -88.8132 0.1183 3.5826 4.5762

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