GENERAL INFO

Title: 000126111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65633
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: -1163.18843412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7449 4.7224 1.6764 5.0662

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2011 -113.6150 -124.5993 -2.4962 -0.2302 -3.0111

JOB |

Energies

Energy Value Units
SCF Done: -1163.18840944 Eh
Zero-point correction 0.223286 Eh
Thermal correction to Energy 0.239117 Eh
Thermal correction to Enthalpy 0.240061 Eh
Thermal correction to Gibbs Free Energy 0.180176 Eh
Sum of electronic and zero-point Energies -1162.965123 Eh
Sum of electronic and thermal Energies -1162.949293 Eh
Sum of electronic and thermal Enthalpies -1162.948349 Eh
Sum of electronic and thermal Free Energies -1163.008234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0509 4.6828 -1.6240 5.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5159 -111.4580 -124.0998 3.9743 -0.4951 2.1243

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