GENERAL INFO

Title: 000178145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 N 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: -1380.93564028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8886 -0.8186 1.2968 2.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1366 -149.2231 -157.8564 -7.8321 -5.0850 -3.7445

JOB |

Energies

Energy Value Units
SCF Done: -1380.93559284 Eh
Zero-point correction 0.421617 Eh
Thermal correction to Energy 0.445045 Eh
Thermal correction to Enthalpy 0.445990 Eh
Thermal correction to Gibbs Free Energy 0.364694 Eh
Sum of electronic and zero-point Energies -1380.513976 Eh
Sum of electronic and thermal Energies -1380.490548 Eh
Sum of electronic and thermal Enthalpies -1380.489603 Eh
Sum of electronic and thermal Free Energies -1380.570899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9476 -1.2705 -0.7166 2.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1850 -147.7854 -160.1151 4.6394 -7.7655 -1.0704

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