GENERAL INFO

Title: 000198172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -1028.38652977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3028 -1.1149 -0.9445 1.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8517 -86.1727 -89.5209 11.8153 5.3661 0.8136

JOB |

Energies

Energy Value Units
SCF Done: -1028.38653246 Eh
Zero-point correction 0.211034 Eh
Thermal correction to Energy 0.226292 Eh
Thermal correction to Enthalpy 0.227236 Eh
Thermal correction to Gibbs Free Energy 0.167227 Eh
Sum of electronic and zero-point Energies -1028.175499 Eh
Sum of electronic and thermal Energies -1028.160240 Eh
Sum of electronic and thermal Enthalpies -1028.159296 Eh
Sum of electronic and thermal Free Energies -1028.219305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2575 -1.3444 0.5948 1.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0552 -86.8112 -89.9922 -13.0478 1.9298 0.7901

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