GENERAL INFO

Title: 000005468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1163.36505017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0282 1.8513 -2.2499 3.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6876 -106.2894 -122.1952 -4.0549 12.8888 3.1892

JOB |

Energies

Energy Value Units
SCF Done: -1163.36504057 Eh
Zero-point correction 0.223437 Eh
Thermal correction to Energy 0.240194 Eh
Thermal correction to Enthalpy 0.241139 Eh
Thermal correction to Gibbs Free Energy 0.176175 Eh
Sum of electronic and zero-point Energies -1163.141604 Eh
Sum of electronic and thermal Energies -1163.124846 Eh
Sum of electronic and thermal Enthalpies -1163.123902 Eh
Sum of electronic and thermal Free Energies -1163.188865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9219 2.8678 0.6866 3.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5665 -115.0967 -113.0789 10.8044 7.6953 -8.1150

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