GENERAL INFO

Title: 000069497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 O 2 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: -1050.00166394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3934 -6.7887 -0.0116 6.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9667 -116.6803 -94.3630 -4.9200 -0.0546 -0.0316

JOB |

Energies

Energy Value Units
SCF Done: -1050.00168635 Eh
Zero-point correction 0.212123 Eh
Thermal correction to Energy 0.227257 Eh
Thermal correction to Enthalpy 0.228202 Eh
Thermal correction to Gibbs Free Energy 0.166867 Eh
Sum of electronic and zero-point Energies -1049.789563 Eh
Sum of electronic and thermal Energies -1049.774429 Eh
Sum of electronic and thermal Enthalpies -1049.773485 Eh
Sum of electronic and thermal Free Energies -1049.834820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5878 -6.7457 -0.0081 6.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2867 -114.7460 -94.3627 5.8210 -0.0121 -0.0311

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