GENERAL INFO

Title: 000295496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25N3O4S
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: -1638.54512092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2714 1.7269 0.1877 2.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8058 -152.1631 -161.2567 -6.2703 -12.2057 16.6518

JOB |

Energies

Energy Value Units
SCF Done: -1638.54510060 Eh
Zero-point correction 0.411681 Eh
Thermal correction to Energy 0.442348 Eh
Thermal correction to Enthalpy 0.443292 Eh
Thermal correction to Gibbs Free Energy 0.343320 Eh
Sum of electronic and zero-point Energies -1638.133420 Eh
Sum of electronic and thermal Energies -1638.102752 Eh
Sum of electronic and thermal Enthalpies -1638.101808 Eh
Sum of electronic and thermal Free Energies -1638.201781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8309 2.3433 -1.4131 2.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2136 -130.9090 -174.7019 -2.6999 1.1816 -2.1778

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