GENERAL INFO

Title: 000082077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 1 O 2 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: -911.384527134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6288 0.0189 4.7606 8.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1302 -74.9977 -83.3854 -0.0072 2.7750 -0.0431

JOB |

Energies

Energy Value Units
SCF Done: -911.384527940 Eh
Zero-point correction 0.130939 Eh
Thermal correction to Energy 0.142922 Eh
Thermal correction to Enthalpy 0.143866 Eh
Thermal correction to Gibbs Free Energy 0.090768 Eh
Sum of electronic and zero-point Energies -911.253589 Eh
Sum of electronic and thermal Energies -911.241606 Eh
Sum of electronic and thermal Enthalpies -911.240662 Eh
Sum of electronic and thermal Free Energies -911.293760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6882 -0.0041 -4.6641 8.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5741 -74.9977 -82.5593 0.0217 -1.5973 -0.0223

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