GENERAL INFO

Title: 000091823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 3 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: -988.972844956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4718 2.3875 1.0032 5.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3681 -76.2061 -90.0740 2.3060 7.4023 -3.1763

JOB |

Energies

Energy Value Units
SCF Done: -988.972833435 Eh
Zero-point correction 0.179826 Eh
Thermal correction to Energy 0.194334 Eh
Thermal correction to Enthalpy 0.195278 Eh
Thermal correction to Gibbs Free Energy 0.139035 Eh
Sum of electronic and zero-point Energies -988.793008 Eh
Sum of electronic and thermal Energies -988.778500 Eh
Sum of electronic and thermal Enthalpies -988.777556 Eh
Sum of electronic and thermal Free Energies -988.833798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5126 2.1881 1.2456 5.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3109 -75.5692 -90.8568 0.9970 7.3382 -2.1930

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