GENERAL INFO

Title: 000241618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146355
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: -1920.22531208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1617 2.2679 0.7559 2.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4940 -150.1424 -172.0484 -0.4699 1.7639 -13.3536

JOB |

Energies

Energy Value Units
SCF Done: -1920.22523953 Eh
Zero-point correction 0.302460 Eh
Thermal correction to Energy 0.328952 Eh
Thermal correction to Enthalpy 0.329896 Eh
Thermal correction to Gibbs Free Energy 0.241738 Eh
Sum of electronic and zero-point Energies -1919.922780 Eh
Sum of electronic and thermal Energies -1919.896288 Eh
Sum of electronic and thermal Enthalpies -1919.895343 Eh
Sum of electronic and thermal Free Energies -1919.983502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0078 2.1015 -1.1507 2.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3447 -146.5583 -174.5601 -0.6257 7.3148 8.1375

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