GENERAL INFO

Title: 000142389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -876.804769434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4601 1.9146 -0.4580 6.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4445 -69.1500 -79.5038 5.1895 -0.8960 0.1128

JOB |

Energies

Energy Value Units
SCF Done: -876.804721146 Eh
Zero-point correction 0.177286 Eh
Thermal correction to Energy 0.190376 Eh
Thermal correction to Enthalpy 0.191320 Eh
Thermal correction to Gibbs Free Energy 0.136928 Eh
Sum of electronic and zero-point Energies -876.627435 Eh
Sum of electronic and thermal Energies -876.614345 Eh
Sum of electronic and thermal Enthalpies -876.613401 Eh
Sum of electronic and thermal Free Energies -876.667793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2258 -2.6158 0.0616 6.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1415 -70.9713 -79.4504 -7.5614 -0.3836 -0.0417

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