GENERAL INFO

Title: 000130780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 20 O 5 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: -1736.87520920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3523 -3.2614 -0.2420 3.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0076 -178.7710 -163.7560 -12.0924 -14.6829 -10.5147

JOB |

Energies

Energy Value Units
SCF Done: -1736.87522368 Eh
Zero-point correction 0.381208 Eh
Thermal correction to Energy 0.409459 Eh
Thermal correction to Enthalpy 0.410403 Eh
Thermal correction to Gibbs Free Energy 0.317465 Eh
Sum of electronic and zero-point Energies -1736.494015 Eh
Sum of electronic and thermal Energies -1736.465765 Eh
Sum of electronic and thermal Enthalpies -1736.464821 Eh
Sum of electronic and thermal Free Energies -1736.557759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2532 2.9675 0.6642 3.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1892 -191.3231 -156.7019 -15.3366 5.5259 3.8787

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