GENERAL INFO

Title: 000268252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO2S
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: -1374.04135524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0075 0.9078 -5.1059 6.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9207 -142.9888 -147.2701 -3.9101 19.6050 -0.2028

JOB |

Energies

Energy Value Units
SCF Done: -1374.04133952 Eh
Zero-point correction 0.314519 Eh
Thermal correction to Energy 0.335275 Eh
Thermal correction to Enthalpy 0.336219 Eh
Thermal correction to Gibbs Free Energy 0.265135 Eh
Sum of electronic and zero-point Energies -1373.726820 Eh
Sum of electronic and thermal Energies -1373.706064 Eh
Sum of electronic and thermal Enthalpies -1373.705120 Eh
Sum of electronic and thermal Free Energies -1373.776205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7145 -0.1981 4.5481 6.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0721 -140.3299 -142.1199 3.9899 -17.0823 -5.4023

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