GENERAL INFO

Title: 000103548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 O 7 S 1
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -1729.12625468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7135 2.2240 -2.5767 6.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0121 -176.0468 -164.9971 12.7660 13.7329 -7.3382

JOB |

Energies

Energy Value Units
SCF Done: -1729.12613018 Eh
Zero-point correction 0.338790 Eh
Thermal correction to Energy 0.366379 Eh
Thermal correction to Enthalpy 0.367323 Eh
Thermal correction to Gibbs Free Energy 0.273242 Eh
Sum of electronic and zero-point Energies -1728.787340 Eh
Sum of electronic and thermal Energies -1728.759751 Eh
Sum of electronic and thermal Enthalpies -1728.758807 Eh
Sum of electronic and thermal Free Energies -1728.852888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7433 -0.5662 3.3033 6.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1235 -178.0815 -161.8793 -17.7663 -5.4327 0.0906

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