GENERAL INFO

Title: 000034050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -991.272939270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5431 1.8138 1.9638 5.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6549 -87.3383 -91.4091 10.5247 -0.9799 -1.3081

JOB |

Energies

Energy Value Units
SCF Done: -991.272932541 Eh
Zero-point correction 0.212591 Eh
Thermal correction to Energy 0.227500 Eh
Thermal correction to Enthalpy 0.228444 Eh
Thermal correction to Gibbs Free Energy 0.166833 Eh
Sum of electronic and zero-point Energies -991.060341 Eh
Sum of electronic and thermal Energies -991.045432 Eh
Sum of electronic and thermal Enthalpies -991.044488 Eh
Sum of electronic and thermal Free Energies -991.106100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6122 -1.5936 1.9918 5.2706

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5943 -86.5986 -91.5165 11.5360 -0.2382 1.3505

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