GENERAL INFO

Title: 000195618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 O 4 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: -1583.21138657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4525 0.4755 -0.8461 2.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2267 -161.3556 -178.1053 -12.6276 30.6752 10.7117

JOB |

Energies

Energy Value Units
SCF Done: -1583.21136055 Eh
Zero-point correction 0.403915 Eh
Thermal correction to Energy 0.431315 Eh
Thermal correction to Enthalpy 0.432259 Eh
Thermal correction to Gibbs Free Energy 0.340014 Eh
Sum of electronic and zero-point Energies -1582.807446 Eh
Sum of electronic and thermal Energies -1582.780045 Eh
Sum of electronic and thermal Enthalpies -1582.779101 Eh
Sum of electronic and thermal Free Energies -1582.871347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4554 0.4289 -0.8614 2.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0213 -165.1009 -172.3574 -23.4897 22.5944 12.6486

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