GENERAL INFO

Title: 000255931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24ClNO9S
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: -2326.20057796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0228 6.0943 -6.9253 9.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8742 -191.7897 -205.0253 -12.6275 10.3676 5.4941

JOB |

Energies

Energy Value Units
SCF Done: -2326.20048265 Eh
Zero-point correction 0.411839 Eh
Thermal correction to Energy 0.446278 Eh
Thermal correction to Enthalpy 0.447222 Eh
Thermal correction to Gibbs Free Energy 0.338655 Eh
Sum of electronic and zero-point Energies -2325.788644 Eh
Sum of electronic and thermal Energies -2325.754204 Eh
Sum of electronic and thermal Enthalpies -2325.753260 Eh
Sum of electronic and thermal Free Energies -2325.861828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2804 5.0713 7.6685 9.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7104 -186.0822 -206.8733 10.9193 10.8442 -0.7326

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