GENERAL INFO

Title: 000072308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 2 O 3 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: -1505.86299668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5707 2.5561 -2.3739 4.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0303 -164.8565 -150.3607 4.5047 6.3235 -0.7115

JOB |

Energies

Energy Value Units
SCF Done: -1505.86297149 Eh
Zero-point correction 0.358700 Eh
Thermal correction to Energy 0.382292 Eh
Thermal correction to Enthalpy 0.383237 Eh
Thermal correction to Gibbs Free Energy 0.300971 Eh
Sum of electronic and zero-point Energies -1505.504272 Eh
Sum of electronic and thermal Energies -1505.480679 Eh
Sum of electronic and thermal Enthalpies -1505.479735 Eh
Sum of electronic and thermal Free Energies -1505.562001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3957 3.2594 -1.6637 4.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1206 -163.3191 -153.4783 2.2866 8.2020 -4.4247

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