GENERAL INFO

Title: 000186035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 O 1 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: -1085.62235978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5352 0.8199 -0.3539 3.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4733 -121.3200 -104.6059 1.3856 0.8367 7.5427

JOB |

Energies

Energy Value Units
SCF Done: -1085.62234859 Eh
Zero-point correction 0.247191 Eh
Thermal correction to Energy 0.261528 Eh
Thermal correction to Enthalpy 0.262472 Eh
Thermal correction to Gibbs Free Energy 0.204996 Eh
Sum of electronic and zero-point Energies -1085.375158 Eh
Sum of electronic and thermal Energies -1085.360821 Eh
Sum of electronic and thermal Enthalpies -1085.359877 Eh
Sum of electronic and thermal Free Energies -1085.417353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5369 -0.8434 0.2734 3.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3737 -122.0157 -103.6503 -1.6983 -1.0851 6.3162

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