GENERAL INFO

Title: 000159493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 N 1 O 1 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: -1494.02159080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5362 -1.0910 -2.0294 4.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2337 -172.8119 -172.3692 6.3727 4.2925 -3.9597

JOB |

Energies

Energy Value Units
SCF Done: -1494.02154447 Eh
Zero-point correction 0.424845 Eh
Thermal correction to Energy 0.451659 Eh
Thermal correction to Enthalpy 0.452603 Eh
Thermal correction to Gibbs Free Energy 0.362834 Eh
Sum of electronic and zero-point Energies -1493.596699 Eh
Sum of electronic and thermal Energies -1493.569885 Eh
Sum of electronic and thermal Enthalpies -1493.568941 Eh
Sum of electronic and thermal Free Energies -1493.658710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2955 1.4799 2.1816 4.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7495 -173.2431 -172.8823 -1.3197 -3.4732 -4.4670

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