GENERAL INFO

Title: 000256304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28O9S
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: -1851.95027853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4534 -2.1637 3.3346 4.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4800 -199.3262 -192.8371 2.0225 1.6415 5.4333

JOB |

Energies

Energy Value Units
SCF Done: -1851.95021591 Eh
Zero-point correction 0.456159 Eh
Thermal correction to Energy 0.488615 Eh
Thermal correction to Enthalpy 0.489559 Eh
Thermal correction to Gibbs Free Energy 0.387036 Eh
Sum of electronic and zero-point Energies -1851.494056 Eh
Sum of electronic and thermal Energies -1851.461601 Eh
Sum of electronic and thermal Enthalpies -1851.460657 Eh
Sum of electronic and thermal Free Energies -1851.563180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1783 -2.9854 -2.6583 4.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8981 -200.2499 -190.4657 -2.9823 6.9112 -3.3487

Report data Creative Commons License
This HTML file Creative Commons License