GENERAL INFO

Title: 000080645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -1105.48692348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4923 5.1958 -0.2511 6.2655

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6104 -123.9688 -95.4488 -4.4750 0.1136 1.1204

JOB |

Energies

Energy Value Units
SCF Done: -1105.48692157 Eh
Zero-point correction 0.244145 Eh
Thermal correction to Energy 0.260414 Eh
Thermal correction to Enthalpy 0.261359 Eh
Thermal correction to Gibbs Free Energy 0.198735 Eh
Sum of electronic and zero-point Energies -1105.242777 Eh
Sum of electronic and thermal Energies -1105.226507 Eh
Sum of electronic and thermal Enthalpies -1105.225563 Eh
Sum of electronic and thermal Free Energies -1105.288186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5052 -5.1931 -0.0321 6.2655

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7687 -123.3897 -95.4035 -5.2191 0.0832 -0.2014

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