GENERAL INFO

Title: 000231746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14O2S
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: -1317.75444616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4138 4.2899 2.2329 4.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1570 -143.3559 -136.6327 1.1173 7.4235 -0.5481

JOB |

Energies

Energy Value Units
SCF Done: -1317.75442343 Eh
Zero-point correction 0.277582 Eh
Thermal correction to Energy 0.296393 Eh
Thermal correction to Enthalpy 0.297338 Eh
Thermal correction to Gibbs Free Energy 0.228165 Eh
Sum of electronic and zero-point Energies -1317.476841 Eh
Sum of electronic and thermal Energies -1317.458030 Eh
Sum of electronic and thermal Enthalpies -1317.457086 Eh
Sum of electronic and thermal Free Energies -1317.526259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0992 3.8843 -2.9082 4.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2323 -142.3612 -136.1706 -1.0183 8.9745 1.2050

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