GENERAL INFO

Title: 000200689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -914.918749409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6165 -1.5193 0.0425 1.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6979 -83.1139 -87.3739 8.4049 0.5170 -0.6869

JOB |

Energies

Energy Value Units
SCF Done: -914.918737698 Eh
Zero-point correction 0.187727 Eh
Thermal correction to Energy 0.199851 Eh
Thermal correction to Enthalpy 0.200795 Eh
Thermal correction to Gibbs Free Energy 0.148494 Eh
Sum of electronic and zero-point Energies -914.731011 Eh
Sum of electronic and thermal Energies -914.718887 Eh
Sum of electronic and thermal Enthalpies -914.717943 Eh
Sum of electronic and thermal Free Energies -914.770244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5737 -1.5244 0.1917 1.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0310 -83.2430 -87.1633 9.4573 0.4892 -0.8237

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