GENERAL INFO

Title: 000226725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N2O8S
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: -1807.68808271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7215 2.8739 1.1091 5.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6595 -173.4211 -179.7383 -24.0000 -0.8175 -0.9594

JOB |

Energies

Energy Value Units
SCF Done: -1807.68806354 Eh
Zero-point correction 0.407677 Eh
Thermal correction to Energy 0.437544 Eh
Thermal correction to Enthalpy 0.438488 Eh
Thermal correction to Gibbs Free Energy 0.343396 Eh
Sum of electronic and zero-point Energies -1807.280386 Eh
Sum of electronic and thermal Energies -1807.250520 Eh
Sum of electronic and thermal Enthalpies -1807.249576 Eh
Sum of electronic and thermal Free Energies -1807.344667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7372 2.7808 1.2696 5.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4606 -173.4596 -179.6849 -23.2698 -2.3065 0.0882

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