GENERAL INFO

Title: 000265211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14O2S
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: -1355.82418106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1620 0.3574 -0.6386 0.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7344 -137.8111 -144.3432 3.2061 5.3487 -5.8080

JOB |

Energies

Energy Value Units
SCF Done: -1355.82411481 Eh
Zero-point correction 0.284037 Eh
Thermal correction to Energy 0.303343 Eh
Thermal correction to Enthalpy 0.304287 Eh
Thermal correction to Gibbs Free Energy 0.232447 Eh
Sum of electronic and zero-point Energies -1355.540078 Eh
Sum of electronic and thermal Energies -1355.520772 Eh
Sum of electronic and thermal Enthalpies -1355.519828 Eh
Sum of electronic and thermal Free Energies -1355.591667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1496 0.7071 0.1978 0.7493

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2535 -135.3633 -147.2069 1.2477 4.3148 -3.3886

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