GENERAL INFO

Title: 000286369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO2S
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: -1182.58536797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7707 -4.4737 0.5042 4.8377

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0997 -124.8080 -116.8642 5.6237 4.2319 -0.2103

JOB |

Energies

Energy Value Units
SCF Done: -1182.58535326 Eh
Zero-point correction 0.263811 Eh
Thermal correction to Energy 0.280977 Eh
Thermal correction to Enthalpy 0.281921 Eh
Thermal correction to Gibbs Free Energy 0.215980 Eh
Sum of electronic and zero-point Energies -1182.321542 Eh
Sum of electronic and thermal Energies -1182.304376 Eh
Sum of electronic and thermal Enthalpies -1182.303432 Eh
Sum of electronic and thermal Free Energies -1182.369373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6448 4.5486 -0.0931 4.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1219 -124.1664 -117.6480 5.5083 -3.4254 1.7908

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