GENERAL INFO

Title: 000266451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12OS
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: -1089.05736324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0282 4.7209 2.2517 6.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7754 -112.1573 -111.9938 2.5459 4.5338 -11.6169

JOB |

Energies

Energy Value Units
SCF Done: -1089.05736966 Eh
Zero-point correction 0.226682 Eh
Thermal correction to Energy 0.241757 Eh
Thermal correction to Enthalpy 0.242701 Eh
Thermal correction to Gibbs Free Energy 0.182899 Eh
Sum of electronic and zero-point Energies -1088.830688 Eh
Sum of electronic and thermal Energies -1088.815613 Eh
Sum of electronic and thermal Enthalpies -1088.814669 Eh
Sum of electronic and thermal Free Energies -1088.874471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2714 4.7425 1.8265 6.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3638 -113.2521 -109.6145 3.1400 4.3136 -10.6577

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