GENERAL INFO

Title: 000289622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O2S
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: -1126.21783598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5721 1.4597 -2.3161 2.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6429 -102.0760 -112.8536 4.1385 -9.3207 7.6623

JOB |

Energies

Energy Value Units
SCF Done: -1126.21790129 Eh
Zero-point correction 0.224802 Eh
Thermal correction to Energy 0.240628 Eh
Thermal correction to Enthalpy 0.241572 Eh
Thermal correction to Gibbs Free Energy 0.178393 Eh
Sum of electronic and zero-point Energies -1125.993099 Eh
Sum of electronic and thermal Energies -1125.977273 Eh
Sum of electronic and thermal Enthalpies -1125.976329 Eh
Sum of electronic and thermal Free Energies -1126.039508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3488 1.1656 -2.5178 2.7963

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4380 -100.4476 -115.6623 2.3463 -8.7158 6.6997

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