GENERAL INFO

Title: 000059178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 2 S 1
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: -952.020308612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5314 1.0862 -1.2360 2.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5458 -93.4124 -85.4640 -2.7178 -6.3043 -1.5408

JOB |

Energies

Energy Value Units
SCF Done: -952.020294285 Eh
Zero-point correction 0.184366 Eh
Thermal correction to Energy 0.197960 Eh
Thermal correction to Enthalpy 0.198904 Eh
Thermal correction to Gibbs Free Energy 0.140600 Eh
Sum of electronic and zero-point Energies -951.835928 Eh
Sum of electronic and thermal Energies -951.822334 Eh
Sum of electronic and thermal Enthalpies -951.821390 Eh
Sum of electronic and thermal Free Energies -951.879694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4468 1.2146 1.2192 2.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7903 -93.3169 -85.4027 0.4131 -5.8826 2.2731

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