GENERAL INFO

Title: 000083997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 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: -1159.78689535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9416 1.3895 4.6072 5.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4857 -102.7022 -108.5983 -24.7118 -2.9590 5.3622

JOB |

Energies

Energy Value Units
SCF Done: -1159.78686547 Eh
Zero-point correction 0.238497 Eh
Thermal correction to Energy 0.256731 Eh
Thermal correction to Enthalpy 0.257675 Eh
Thermal correction to Gibbs Free Energy 0.187976 Eh
Sum of electronic and zero-point Energies -1159.548368 Eh
Sum of electronic and thermal Energies -1159.530135 Eh
Sum of electronic and thermal Enthalpies -1159.529191 Eh
Sum of electronic and thermal Free Energies -1159.598890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2155 0.3085 4.6231 5.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8608 -107.7817 -105.8839 -22.0693 11.6626 -4.0568

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