GENERAL INFO

Title: 000050603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 O 3 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: -1353.68994354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5968 3.0298 1.6701 3.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9066 -128.0666 -145.6593 16.4585 -17.1342 0.5793

JOB |

Energies

Energy Value Units
SCF Done: -1353.68996109 Eh
Zero-point correction 0.255416 Eh
Thermal correction to Energy 0.274004 Eh
Thermal correction to Enthalpy 0.274948 Eh
Thermal correction to Gibbs Free Energy 0.205748 Eh
Sum of electronic and zero-point Energies -1353.434545 Eh
Sum of electronic and thermal Energies -1353.415957 Eh
Sum of electronic and thermal Enthalpies -1353.415013 Eh
Sum of electronic and thermal Free Energies -1353.484213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5787 -2.7745 2.0720 3.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7420 -128.8226 -144.7726 19.6213 14.1952 -2.5526

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