GENERAL INFO

Title: 000278111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26O4S
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: -1513.08382758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3920 4.5583 3.9403 6.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9275 -137.1138 -174.3609 18.3976 14.0411 1.5972

JOB |

Energies

Energy Value Units
SCF Done: -1513.08382182 Eh
Zero-point correction 0.422868 Eh
Thermal correction to Energy 0.448520 Eh
Thermal correction to Enthalpy 0.449464 Eh
Thermal correction to Gibbs Free Energy 0.362776 Eh
Sum of electronic and zero-point Energies -1512.660954 Eh
Sum of electronic and thermal Energies -1512.635302 Eh
Sum of electronic and thermal Enthalpies -1512.634358 Eh
Sum of electronic and thermal Free Energies -1512.721045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9870 4.8478 3.7107 6.1843

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3134 -134.6520 -172.7992 17.4785 13.0118 1.2624

Report data Creative Commons License
This HTML file Creative Commons License