GENERAL INFO

Title: 000276888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174384
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: -952.046830972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0180 3.3880 0.8202 4.6108

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0688 -84.4350 -80.9907 -9.1339 6.9510 1.2524

JOB |

Energies

Energy Value Units
SCF Done: -952.046824572 Eh
Zero-point correction 0.184949 Eh
Thermal correction to Energy 0.198585 Eh
Thermal correction to Enthalpy 0.199529 Eh
Thermal correction to Gibbs Free Energy 0.141667 Eh
Sum of electronic and zero-point Energies -951.861875 Eh
Sum of electronic and thermal Energies -951.848240 Eh
Sum of electronic and thermal Enthalpies -951.847295 Eh
Sum of electronic and thermal Free Energies -951.905157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0296 -3.4521 -0.4059 4.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1928 -83.2376 -82.5001 8.3319 -7.5983 2.2772

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