GENERAL INFO

Title: 000053631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 5 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: -1603.19671559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4911 -2.2061 1.9037 4.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8709 -145.3116 -163.7636 -7.2571 1.9039 10.2197

JOB |

Energies

Energy Value Units
SCF Done: -1603.19667375 Eh
Zero-point correction 0.389815 Eh
Thermal correction to Energy 0.417872 Eh
Thermal correction to Enthalpy 0.418817 Eh
Thermal correction to Gibbs Free Energy 0.328606 Eh
Sum of electronic and zero-point Energies -1602.806858 Eh
Sum of electronic and thermal Energies -1602.778801 Eh
Sum of electronic and thermal Enthalpies -1602.777857 Eh
Sum of electronic and thermal Free Energies -1602.868068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5494 1.9717 -2.0484 4.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1917 -143.1013 -165.3678 5.9642 -2.4541 8.3568

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