GENERAL INFO

Title: 000118900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1065.17160698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9520 3.1383 0.0499 5.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5837 -81.6459 -94.7867 -4.7893 -1.8769 -3.9645

JOB |

Energies

Energy Value Units
SCF Done: -1065.17160687 Eh
Zero-point correction 0.193024 Eh
Thermal correction to Energy 0.209195 Eh
Thermal correction to Enthalpy 0.210139 Eh
Thermal correction to Gibbs Free Energy 0.147889 Eh
Sum of electronic and zero-point Energies -1064.978583 Eh
Sum of electronic and thermal Energies -1064.962412 Eh
Sum of electronic and thermal Enthalpies -1064.961468 Eh
Sum of electronic and thermal Free Energies -1065.023718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1454 2.8609 -0.3162 5.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4809 -80.4589 -95.2612 1.1328 -2.6905 3.3281

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