GENERAL INFO

Title: 000052642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 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: -1452.20787114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5120 1.8994 1.5641 2.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7642 -156.9675 -162.5819 -2.1182 -5.8077 -0.7044

JOB |

Energies

Energy Value Units
SCF Done: -1452.20783753 Eh
Zero-point correction 0.421784 Eh
Thermal correction to Energy 0.448249 Eh
Thermal correction to Enthalpy 0.449193 Eh
Thermal correction to Gibbs Free Energy 0.359975 Eh
Sum of electronic and zero-point Energies -1451.786053 Eh
Sum of electronic and thermal Energies -1451.759589 Eh
Sum of electronic and thermal Enthalpies -1451.758645 Eh
Sum of electronic and thermal Free Energies -1451.847863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8521 -0.1580 2.2112 2.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0423 -159.4305 -159.0003 1.9907 5.8325 -2.6976

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