GENERAL INFO

Title: 000051908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1066.42639756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3576 -0.0099 -1.3353 1.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6961 -91.5573 -99.8326 -3.6962 10.5312 -1.4559

JOB |

Energies

Energy Value Units
SCF Done: -1066.42641934 Eh
Zero-point correction 0.215477 Eh
Thermal correction to Energy 0.231175 Eh
Thermal correction to Enthalpy 0.232119 Eh
Thermal correction to Gibbs Free Energy 0.170190 Eh
Sum of electronic and zero-point Energies -1066.210943 Eh
Sum of electronic and thermal Energies -1066.195244 Eh
Sum of electronic and thermal Enthalpies -1066.194300 Eh
Sum of electronic and thermal Free Energies -1066.256229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3858 -0.0305 -1.3052 1.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3913 -92.1120 -99.0137 -2.8897 10.2774 -1.4665

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