GENERAL INFO

Title: 000223574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O3S
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: -1399.89009708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0339 3.4260 0.4186 3.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0859 -165.6386 -145.0573 19.2109 3.7441 -1.1685

JOB |

Energies

Energy Value Units
SCF Done: -1399.89001162 Eh
Zero-point correction 0.408379 Eh
Thermal correction to Energy 0.433472 Eh
Thermal correction to Enthalpy 0.434416 Eh
Thermal correction to Gibbs Free Energy 0.352050 Eh
Sum of electronic and zero-point Energies -1399.481632 Eh
Sum of electronic and thermal Energies -1399.456540 Eh
Sum of electronic and thermal Enthalpies -1399.455595 Eh
Sum of electronic and thermal Free Energies -1399.537961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2512 3.3702 -0.6977 3.4509

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6786 -161.1157 -146.0024 22.2044 -4.3713 3.7473

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