GENERAL INFO

Title: 000054050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 1 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: -838.798539494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7566 -1.0984 4.3249 5.2450

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5126 -64.4565 -76.2394 0.3493 10.1375 4.5003

JOB |

Energies

Energy Value Units
SCF Done: -838.798552779 Eh
Zero-point correction 0.175196 Eh
Thermal correction to Energy 0.186866 Eh
Thermal correction to Enthalpy 0.187810 Eh
Thermal correction to Gibbs Free Energy 0.134636 Eh
Sum of electronic and zero-point Energies -838.623357 Eh
Sum of electronic and thermal Energies -838.611687 Eh
Sum of electronic and thermal Enthalpies -838.610743 Eh
Sum of electronic and thermal Free Energies -838.663917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7393 -0.7418 4.4111 5.2452

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6353 -63.8117 -76.6744 1.3906 8.4428 3.5279

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