GENERAL INFO

Title: 000091841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109299
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: -1028.16980235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0688 -6.3895 -2.3020 9.8027

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1416 -95.0377 -93.3608 12.3890 8.0736 6.5805

JOB |

Energies

Energy Value Units
SCF Done: -1028.16985248 Eh
Zero-point correction 0.207916 Eh
Thermal correction to Energy 0.221856 Eh
Thermal correction to Enthalpy 0.222800 Eh
Thermal correction to Gibbs Free Energy 0.167557 Eh
Sum of electronic and zero-point Energies -1027.961937 Eh
Sum of electronic and thermal Energies -1027.947997 Eh
Sum of electronic and thermal Enthalpies -1027.947053 Eh
Sum of electronic and thermal Free Energies -1028.002295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2952 5.2084 -0.3892 9.8025

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0629 -80.5757 -99.5849 -8.2923 -2.9880 0.2393

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