GENERAL INFO

Title: 000190591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114237
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: -1163.36498604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7873 -1.3937 2.6085 3.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7028 -107.2713 -121.4968 3.6762 -11.9044 3.3584

JOB |

Energies

Energy Value Units
SCF Done: -1163.36497343 Eh
Zero-point correction 0.223429 Eh
Thermal correction to Energy 0.240198 Eh
Thermal correction to Enthalpy 0.241143 Eh
Thermal correction to Gibbs Free Energy 0.176073 Eh
Sum of electronic and zero-point Energies -1163.141545 Eh
Sum of electronic and thermal Energies -1163.124775 Eh
Sum of electronic and thermal Enthalpies -1163.123831 Eh
Sum of electronic and thermal Free Energies -1163.188900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8075 -2.9515 -0.0662 3.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2420 -120.4763 -107.8000 -13.0422 -2.5296 -3.7313

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