GENERAL INFO

Title: 000141550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -836.793622027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6944 0.5316 0.0015 2.7464

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0843 -45.0601 -72.3745 -0.8077 0.0045 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -836.793650193 Eh
Zero-point correction 0.143880 Eh
Thermal correction to Energy 0.153437 Eh
Thermal correction to Enthalpy 0.154381 Eh
Thermal correction to Gibbs Free Energy 0.109387 Eh
Sum of electronic and zero-point Energies -836.649771 Eh
Sum of electronic and thermal Energies -836.640213 Eh
Sum of electronic and thermal Enthalpies -836.639269 Eh
Sum of electronic and thermal Free Energies -836.684263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4324 1.3413 0.0007 2.7777

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5188 -44.5893 -72.3747 -0.3059 0.0040 -0.0002

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