GENERAL INFO

Title: 000284326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180039
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: -951.858434260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2739 5.5574 -0.9990 5.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1459 -84.5888 -93.8807 10.8435 -0.6972 4.1338

JOB |

Energies

Energy Value Units
SCF Done: -951.858442553 Eh
Zero-point correction 0.184274 Eh
Thermal correction to Energy 0.196688 Eh
Thermal correction to Enthalpy 0.197632 Eh
Thermal correction to Gibbs Free Energy 0.144777 Eh
Sum of electronic and zero-point Energies -951.674168 Eh
Sum of electronic and thermal Energies -951.661755 Eh
Sum of electronic and thermal Enthalpies -951.660811 Eh
Sum of electronic and thermal Free Energies -951.713665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0498 5.6389 -0.7794 5.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5311 -83.4821 -93.1760 10.3444 -1.6950 3.3137

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