GENERAL INFO

Title: 000083280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1 O 2 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: -1220.63473575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3065 6.8348 3.4397 7.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8924 -131.9031 -116.0230 5.4420 -0.8733 -12.2464

JOB |

Energies

Energy Value Units
SCF Done: -1220.63470125 Eh
Zero-point correction 0.266007 Eh
Thermal correction to Energy 0.284075 Eh
Thermal correction to Enthalpy 0.285020 Eh
Thermal correction to Gibbs Free Energy 0.214809 Eh
Sum of electronic and zero-point Energies -1220.368694 Eh
Sum of electronic and thermal Energies -1220.350626 Eh
Sum of electronic and thermal Enthalpies -1220.349682 Eh
Sum of electronic and thermal Free Energies -1220.419892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7744 6.5265 3.8097 7.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0697 -131.9356 -116.9763 4.4015 -2.6197 -10.1146

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