GENERAL INFO

Title: 000150642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -837.597480462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5967 1.9239 0.3767 6.8819

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6675 -60.2271 -75.7310 -6.3885 -0.9317 -0.2939

JOB |

Energies

Energy Value Units
SCF Done: -837.597467540 Eh
Zero-point correction 0.151888 Eh
Thermal correction to Energy 0.161963 Eh
Thermal correction to Enthalpy 0.162907 Eh
Thermal correction to Gibbs Free Energy 0.115525 Eh
Sum of electronic and zero-point Energies -837.445580 Eh
Sum of electronic and thermal Energies -837.435504 Eh
Sum of electronic and thermal Enthalpies -837.434560 Eh
Sum of electronic and thermal Free Energies -837.481943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6052 1.8369 0.5982 6.8819

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6980 -59.9187 -75.8059 -5.1283 -1.5101 0.3445

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