GENERAL INFO

Title: 000186419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2 O 5 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: -1540.46633316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8757 3.9709 -0.0099 7.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8902 -151.3727 -159.6861 10.3587 -2.2031 8.5952

JOB |

Energies

Energy Value Units
SCF Done: -1540.46636238 Eh
Zero-point correction 0.322331 Eh
Thermal correction to Energy 0.346401 Eh
Thermal correction to Enthalpy 0.347345 Eh
Thermal correction to Gibbs Free Energy 0.266989 Eh
Sum of electronic and zero-point Energies -1540.144032 Eh
Sum of electronic and thermal Energies -1540.119961 Eh
Sum of electronic and thermal Enthalpies -1540.119017 Eh
Sum of electronic and thermal Free Energies -1540.199373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8098 1.8187 -3.6398 7.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2101 -149.1202 -162.0188 8.1524 -8.6454 -5.1578

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