GENERAL INFO

Title: 000274349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24O3S
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: -1512.86516586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6136 -2.9111 -1.4279 5.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1158 -167.2818 -158.9925 -9.7049 6.6591 -5.6420

JOB |

Energies

Energy Value Units
SCF Done: -1512.86506214 Eh
Zero-point correction 0.406172 Eh
Thermal correction to Energy 0.431899 Eh
Thermal correction to Enthalpy 0.432843 Eh
Thermal correction to Gibbs Free Energy 0.346685 Eh
Sum of electronic and zero-point Energies -1512.458890 Eh
Sum of electronic and thermal Energies -1512.433163 Eh
Sum of electronic and thermal Enthalpies -1512.432219 Eh
Sum of electronic and thermal Free Energies -1512.518377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8400 -2.0355 2.0527 5.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8704 -166.5403 -161.2147 6.3584 4.3082 6.0921

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