GENERAL INFO

Title: 000197992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 2 O 6 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: -2128.03400035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6577 -2.1628 -1.9538 2.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8648 -181.6189 -197.8709 -19.3738 4.6311 0.5467

JOB |

Energies

Energy Value Units
SCF Done: -2128.03400157 Eh
Zero-point correction 0.351353 Eh
Thermal correction to Energy 0.377607 Eh
Thermal correction to Enthalpy 0.378551 Eh
Thermal correction to Gibbs Free Energy 0.295703 Eh
Sum of electronic and zero-point Energies -2127.682649 Eh
Sum of electronic and thermal Energies -2127.656394 Eh
Sum of electronic and thermal Enthalpies -2127.655450 Eh
Sum of electronic and thermal Free Energies -2127.738299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6480 2.0886 2.0360 2.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9001 -181.5722 -198.3464 19.4751 -3.9159 0.7868

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