GENERAL INFO

Title: 000154955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 N 3 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: -1715.59383531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8615 -0.4679 0.1858 4.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.0040 -165.3503 -177.1961 4.3874 -5.4753 -17.4498

JOB |

Energies

Energy Value Units
SCF Done: -1715.59378301 Eh
Zero-point correction 0.437256 Eh
Thermal correction to Energy 0.466987 Eh
Thermal correction to Enthalpy 0.467931 Eh
Thermal correction to Gibbs Free Energy 0.374850 Eh
Sum of electronic and zero-point Energies -1715.156527 Eh
Sum of electronic and thermal Energies -1715.126796 Eh
Sum of electronic and thermal Enthalpies -1715.125852 Eh
Sum of electronic and thermal Free Energies -1715.218933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6069 1.6000 0.3180 4.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.0248 -163.2988 -187.1501 -27.1860 0.8843 -9.6962

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