GENERAL INFO

Title: 000171226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2 O 8 S 2
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: -2283.17559583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6527 -0.6265 -2.1855 5.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8248 -211.9049 -216.7953 -3.6548 -0.6800 -0.1936

JOB |

Energies

Energy Value Units
SCF Done: -2283.17547511 Eh
Zero-point correction 0.446122 Eh
Thermal correction to Energy 0.477972 Eh
Thermal correction to Enthalpy 0.478916 Eh
Thermal correction to Gibbs Free Energy 0.383969 Eh
Sum of electronic and zero-point Energies -2282.729354 Eh
Sum of electronic and thermal Energies -2282.697503 Eh
Sum of electronic and thermal Enthalpies -2282.696559 Eh
Sum of electronic and thermal Free Energies -2282.791506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7457 0.4573 -2.0235 5.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8555 -211.5106 -216.5456 -5.1598 1.7972 -0.0680

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