GENERAL INFO

Title: 000179887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 4 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: -1391.79409588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3912 2.9746 1.8312 7.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5407 -134.3914 -141.1126 -11.7281 -16.4674 5.4897

JOB |

Energies

Energy Value Units
SCF Done: -1391.79409595 Eh
Zero-point correction 0.272601 Eh
Thermal correction to Energy 0.292620 Eh
Thermal correction to Enthalpy 0.293564 Eh
Thermal correction to Gibbs Free Energy 0.223229 Eh
Sum of electronic and zero-point Energies -1391.521495 Eh
Sum of electronic and thermal Energies -1391.501476 Eh
Sum of electronic and thermal Enthalpies -1391.500531 Eh
Sum of electronic and thermal Free Energies -1391.570867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7857 2.5572 -0.6761 7.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9731 -125.7325 -145.8484 12.1697 -9.2879 0.5389

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