GENERAL INFO

Title: 000078906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 3 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: -988.966815105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3419 0.0641 -4.8765 9.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4377 -85.3088 -92.9165 7.6878 -3.3949 -6.2976

JOB |

Energies

Energy Value Units
SCF Done: -988.966864336 Eh
Zero-point correction 0.182279 Eh
Thermal correction to Energy 0.195811 Eh
Thermal correction to Enthalpy 0.196755 Eh
Thermal correction to Gibbs Free Energy 0.141569 Eh
Sum of electronic and zero-point Energies -988.784585 Eh
Sum of electronic and thermal Energies -988.771054 Eh
Sum of electronic and thermal Enthalpies -988.770110 Eh
Sum of electronic and thermal Free Energies -988.825295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4417 -2.0469 4.2335 9.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0779 -91.9238 -86.0497 -6.3246 -5.6740 6.2273

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