GENERAL INFO

Title: 000269283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O2S
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: -1127.47603294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2107 -0.1912 2.0402 2.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4358 -104.0651 -110.7123 7.3253 -3.6985 -0.6139

JOB |

Energies

Energy Value Units
SCF Done: -1127.47602850 Eh
Zero-point correction 0.248115 Eh
Thermal correction to Energy 0.264920 Eh
Thermal correction to Enthalpy 0.265864 Eh
Thermal correction to Gibbs Free Energy 0.198493 Eh
Sum of electronic and zero-point Energies -1127.227913 Eh
Sum of electronic and thermal Energies -1127.211108 Eh
Sum of electronic and thermal Enthalpies -1127.210164 Eh
Sum of electronic and thermal Free Energies -1127.277535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2378 -0.2396 -2.0188 2.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2678 -104.2001 -110.5034 -7.2258 -3.6136 0.7688

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