GENERAL INFO

Title: 000271575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO6S2
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: -1920.40416474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2949 -2.0191 -3.0431 3.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1395 -141.1327 -163.4023 15.3929 5.5401 -15.2674

JOB |

Energies

Energy Value Units
SCF Done: -1920.40413961 Eh
Zero-point correction 0.302966 Eh
Thermal correction to Energy 0.329322 Eh
Thermal correction to Enthalpy 0.330266 Eh
Thermal correction to Gibbs Free Energy 0.240865 Eh
Sum of electronic and zero-point Energies -1920.101173 Eh
Sum of electronic and thermal Energies -1920.074818 Eh
Sum of electronic and thermal Enthalpies -1920.073874 Eh
Sum of electronic and thermal Free Energies -1920.163274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0950 -1.2817 -3.4309 3.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0826 -137.4243 -170.2837 14.1149 11.8801 -9.1472

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