GENERAL INFO

Title: 000190259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -1240.65076658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8949 -1.7457 2.6319 4.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1308 -112.4840 -137.6841 17.6869 12.0498 -3.4745

JOB |

Energies

Energy Value Units
SCF Done: -1240.65073325 Eh
Zero-point correction 0.256416 Eh
Thermal correction to Energy 0.275223 Eh
Thermal correction to Enthalpy 0.276167 Eh
Thermal correction to Gibbs Free Energy 0.204211 Eh
Sum of electronic and zero-point Energies -1240.394317 Eh
Sum of electronic and thermal Energies -1240.375511 Eh
Sum of electronic and thermal Enthalpies -1240.374567 Eh
Sum of electronic and thermal Free Energies -1240.446522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8247 -1.5323 2.8325 4.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9453 -134.0569 -115.5346 19.8187 9.7265 7.8705

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