GENERAL INFO

Title: 000262773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22O2S
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: -1436.68460507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2693 -1.5097 -0.4066 1.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1139 -146.8994 -157.3651 -5.9183 2.5148 1.3051

JOB |

Energies

Energy Value Units
SCF Done: -1436.68456969 Eh
Zero-point correction 0.382415 Eh
Thermal correction to Energy 0.407036 Eh
Thermal correction to Enthalpy 0.407980 Eh
Thermal correction to Gibbs Free Energy 0.323808 Eh
Sum of electronic and zero-point Energies -1436.302155 Eh
Sum of electronic and thermal Energies -1436.277534 Eh
Sum of electronic and thermal Enthalpies -1436.276590 Eh
Sum of electronic and thermal Free Energies -1436.360762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7106 -0.9104 1.0883 1.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3536 -153.9091 -152.8538 4.3298 -0.2231 -4.3674

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