GENERAL INFO

Title: 000261699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26S
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: -1288.77692286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7312 0.7709 0.9434 2.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0384 -143.5939 -154.3973 -5.9957 -7.0440 -8.2563

JOB |

Energies

Energy Value Units
SCF Done: -1288.77699617 Eh
Zero-point correction 0.426112 Eh
Thermal correction to Energy 0.446216 Eh
Thermal correction to Enthalpy 0.447160 Eh
Thermal correction to Gibbs Free Energy 0.376803 Eh
Sum of electronic and zero-point Energies -1288.350884 Eh
Sum of electronic and thermal Energies -1288.330780 Eh
Sum of electronic and thermal Enthalpies -1288.329836 Eh
Sum of electronic and thermal Free Energies -1288.400193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8932 -0.4073 0.8524 2.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2366 -142.2555 -153.1305 -2.3505 7.8179 6.7856

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