GENERAL INFO

Title: 000057421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35934
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: -913.803400574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9454 -0.0258 -4.5289 6.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8610 -77.7773 -76.8229 -0.0831 -13.6903 -0.0079

JOB |

Energies

Energy Value Units
SCF Done: -913.803400107 Eh
Zero-point correction 0.176832 Eh
Thermal correction to Energy 0.190219 Eh
Thermal correction to Enthalpy 0.191163 Eh
Thermal correction to Gibbs Free Energy 0.135282 Eh
Sum of electronic and zero-point Energies -913.626568 Eh
Sum of electronic and thermal Energies -913.613181 Eh
Sum of electronic and thermal Enthalpies -913.612237 Eh
Sum of electronic and thermal Free Energies -913.668118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9321 -0.0060 4.5405 6.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6374 -77.7772 -77.3046 -0.0166 12.6913 -0.0057

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