GENERAL INFO

Title: 000237856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21N3O7S
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: -1747.35952335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8545 1.5808 -6.2984 7.5515

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7711 -169.1966 -188.8955 30.1424 -15.7327 -3.8856

JOB |

Energies

Energy Value Units
SCF Done: -1747.35952602 Eh
Zero-point correction 0.372678 Eh
Thermal correction to Energy 0.400050 Eh
Thermal correction to Enthalpy 0.400994 Eh
Thermal correction to Gibbs Free Energy 0.311894 Eh
Sum of electronic and zero-point Energies -1746.986848 Eh
Sum of electronic and thermal Energies -1746.959476 Eh
Sum of electronic and thermal Enthalpies -1746.958532 Eh
Sum of electronic and thermal Free Energies -1747.047632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0157 0.9295 -6.8602 7.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9634 -169.8979 -192.8790 28.8729 -15.1065 -2.4226

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