GENERAL INFO

Title: 000194863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -952.047964670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0795 -5.8439 0.2186 6.2067

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8566 -79.9121 -87.9892 0.9603 1.9798 -0.8565

JOB |

Energies

Energy Value Units
SCF Done: -952.047942039 Eh
Zero-point correction 0.183876 Eh
Thermal correction to Energy 0.197000 Eh
Thermal correction to Enthalpy 0.197944 Eh
Thermal correction to Gibbs Free Energy 0.143282 Eh
Sum of electronic and zero-point Energies -951.864066 Eh
Sum of electronic and thermal Energies -951.850942 Eh
Sum of electronic and thermal Enthalpies -951.849998 Eh
Sum of electronic and thermal Free Energies -951.904660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7437 5.9568 0.0280 6.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5698 -78.6363 -88.2363 2.0653 -0.3955 0.0026

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