GENERAL INFO

Title: 000286601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO7S
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: -1674.88873979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4483 -2.4752 -2.9348 3.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3429 -148.3069 -156.0732 0.1553 -19.4419 11.6396

JOB |

Energies

Energy Value Units
SCF Done: -1674.88872830 Eh
Zero-point correction 0.344432 Eh
Thermal correction to Energy 0.371452 Eh
Thermal correction to Enthalpy 0.372396 Eh
Thermal correction to Gibbs Free Energy 0.282159 Eh
Sum of electronic and zero-point Energies -1674.544296 Eh
Sum of electronic and thermal Energies -1674.517276 Eh
Sum of electronic and thermal Enthalpies -1674.516332 Eh
Sum of electronic and thermal Free Energies -1674.606569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5822 3.3221 -1.8887 3.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2147 -141.8397 -163.8640 -6.2016 17.7914 -5.7821

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