GENERAL INFO

Title: 000110250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 2 O 6 S 1
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: -1729.92801481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1007 -2.5943 -1.4031 13.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8486 -182.3167 -181.0798 -22.3107 13.9553 4.6586

JOB |

Energies

Energy Value Units
SCF Done: -1729.92800162 Eh
Zero-point correction 0.344448 Eh
Thermal correction to Energy 0.371815 Eh
Thermal correction to Enthalpy 0.372759 Eh
Thermal correction to Gibbs Free Energy 0.282532 Eh
Sum of electronic and zero-point Energies -1729.583554 Eh
Sum of electronic and thermal Energies -1729.556186 Eh
Sum of electronic and thermal Enthalpies -1729.555242 Eh
Sum of electronic and thermal Free Energies -1729.645470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0365 -2.8398 1.5222 13.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7512 -181.8753 -181.3549 22.6920 13.2109 -4.5466

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