GENERAL INFO

Title: 000262752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO2S
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: -1143.51911227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6932 -1.5434 0.3473 1.7272

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0443 -109.3721 -108.9129 -1.8382 -7.3129 0.0452

JOB |

Energies

Energy Value Units
SCF Done: -1143.51915553 Eh
Zero-point correction 0.235509 Eh
Thermal correction to Energy 0.251796 Eh
Thermal correction to Enthalpy 0.252740 Eh
Thermal correction to Gibbs Free Energy 0.188702 Eh
Sum of electronic and zero-point Energies -1143.283646 Eh
Sum of electronic and thermal Energies -1143.267359 Eh
Sum of electronic and thermal Enthalpies -1143.266415 Eh
Sum of electronic and thermal Free Energies -1143.330453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6422 0.7365 -1.4245 1.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5808 -108.5140 -109.0755 7.3819 2.7765 0.5504

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