GENERAL INFO

Title: 000004154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1615.66796963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4975 4.6090 1.3715 4.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0950 -163.8773 -156.2067 29.5199 23.7584 -10.0895

JOB |

Energies

Energy Value Units
SCF Done: -1615.66794877 Eh
Zero-point correction 0.323672 Eh
Thermal correction to Energy 0.351044 Eh
Thermal correction to Enthalpy 0.351988 Eh
Thermal correction to Gibbs Free Energy 0.261976 Eh
Sum of electronic and zero-point Energies -1615.344277 Eh
Sum of electronic and thermal Energies -1615.316905 Eh
Sum of electronic and thermal Enthalpies -1615.315960 Eh
Sum of electronic and thermal Free Energies -1615.405972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4066 4.6486 1.2642 4.8345

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4862 -162.2816 -156.8970 28.5468 24.1528 -9.6566

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