GENERAL INFO

Title: 000142027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72917
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: -837.620180566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3434 1.9377 -0.2031 2.3666

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8119 -76.8571 -73.4552 -3.9769 -0.7154 -0.5107

JOB |

Energies

Energy Value Units
SCF Done: -837.620149317 Eh
Zero-point correction 0.153894 Eh
Thermal correction to Energy 0.164009 Eh
Thermal correction to Enthalpy 0.164953 Eh
Thermal correction to Gibbs Free Energy 0.116599 Eh
Sum of electronic and zero-point Energies -837.466255 Eh
Sum of electronic and thermal Energies -837.456141 Eh
Sum of electronic and thermal Enthalpies -837.455197 Eh
Sum of electronic and thermal Free Energies -837.503551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2243 2.0172 0.1834 2.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8417 -76.5656 -73.4688 2.6980 -0.6240 0.6144

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