GENERAL INFO

Title: 000139538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -836.446286925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2366 -3.7558 0.0013 5.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6746 -64.1241 -74.3061 -8.9721 0.0006 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -836.446290953 Eh
Zero-point correction 0.132802 Eh
Thermal correction to Energy 0.142005 Eh
Thermal correction to Enthalpy 0.142949 Eh
Thermal correction to Gibbs Free Energy 0.097940 Eh
Sum of electronic and zero-point Energies -836.313489 Eh
Sum of electronic and thermal Energies -836.304286 Eh
Sum of electronic and thermal Enthalpies -836.303342 Eh
Sum of electronic and thermal Free Energies -836.348351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3311 3.6462 0.0013 5.6616

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7919 -63.7063 -74.3062 -7.2561 -0.0010 0.0010

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