GENERAL INFO

Title: 000012543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -913.794649109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9762 -3.0097 3.6598 7.6268

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2740 -78.5734 -79.0511 -8.2070 8.8702 1.8705

JOB |

Energies

Energy Value Units
SCF Done: -913.794647749 Eh
Zero-point correction 0.175578 Eh
Thermal correction to Energy 0.188244 Eh
Thermal correction to Enthalpy 0.189189 Eh
Thermal correction to Gibbs Free Energy 0.136085 Eh
Sum of electronic and zero-point Energies -913.619069 Eh
Sum of electronic and thermal Energies -913.606403 Eh
Sum of electronic and thermal Enthalpies -913.605459 Eh
Sum of electronic and thermal Free Energies -913.658562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8146 -2.9402 3.9639 7.6268

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8476 -78.8336 -79.7969 -7.0610 8.5829 2.3350

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