GENERAL INFO

Title: 000125916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -953.217064930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4690 -0.3331 -0.9768 1.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7418 -90.8006 -86.2272 -1.3307 -2.6283 -5.8340

JOB |

Energies

Energy Value Units
SCF Done: -953.217071632 Eh
Zero-point correction 0.206206 Eh
Thermal correction to Energy 0.220928 Eh
Thermal correction to Enthalpy 0.221872 Eh
Thermal correction to Gibbs Free Energy 0.163301 Eh
Sum of electronic and zero-point Energies -953.010866 Eh
Sum of electronic and thermal Energies -952.996143 Eh
Sum of electronic and thermal Enthalpies -952.995199 Eh
Sum of electronic and thermal Free Energies -953.053771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3209 0.7366 0.8000 1.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3415 -92.8167 -82.7759 6.2757 2.8208 -2.2556

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