GENERAL INFO

Title: 000223983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131358
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: -1127.46335903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3090 0.1214 -0.5618 2.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2802 -102.1658 -114.3079 -3.2347 4.8192 5.4704

JOB |

Energies

Energy Value Units
SCF Done: -1127.46338226 Eh
Zero-point correction 0.245968 Eh
Thermal correction to Energy 0.262416 Eh
Thermal correction to Enthalpy 0.263360 Eh
Thermal correction to Gibbs Free Energy 0.201049 Eh
Sum of electronic and zero-point Energies -1127.217414 Eh
Sum of electronic and thermal Energies -1127.200967 Eh
Sum of electronic and thermal Enthalpies -1127.200023 Eh
Sum of electronic and thermal Free Energies -1127.262333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2827 0.4670 -0.4816 2.3793

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3122 -102.0364 -114.1933 -2.2297 5.0518 5.5639

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