GENERAL INFO

Title: 000284141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O2S
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: -1199.73359744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6288 5.5864 -1.2859 5.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9037 -128.8854 -117.8563 13.8407 0.8972 5.1941

JOB |

Energies

Energy Value Units
SCF Done: -1199.73358715 Eh
Zero-point correction 0.271482 Eh
Thermal correction to Energy 0.287870 Eh
Thermal correction to Enthalpy 0.288814 Eh
Thermal correction to Gibbs Free Energy 0.225756 Eh
Sum of electronic and zero-point Energies -1199.462105 Eh
Sum of electronic and thermal Energies -1199.445717 Eh
Sum of electronic and thermal Enthalpies -1199.444773 Eh
Sum of electronic and thermal Free Energies -1199.507831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4712 -5.5473 -1.6049 5.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8846 -128.3597 -118.6826 12.2245 0.2424 -5.7798

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