GENERAL INFO

Title: 000147836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 3 S 1
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: -1393.93141784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5952 -3.0137 2.7085 4.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4898 -128.9204 -160.2302 -4.0926 9.2948 7.3447

JOB |

Energies

Energy Value Units
SCF Done: -1393.93141299 Eh
Zero-point correction 0.301194 Eh
Thermal correction to Energy 0.322295 Eh
Thermal correction to Enthalpy 0.323239 Eh
Thermal correction to Gibbs Free Energy 0.252667 Eh
Sum of electronic and zero-point Energies -1393.630219 Eh
Sum of electronic and thermal Energies -1393.609118 Eh
Sum of electronic and thermal Enthalpies -1393.608174 Eh
Sum of electronic and thermal Free Energies -1393.678746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0059 3.0967 -2.4843 4.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6562 -127.9121 -158.5399 4.6177 -10.0752 7.6293

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