GENERAL INFO

Title: 000270112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19N3O6S
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: -1709.04239274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4593 -2.4901 -4.4468 6.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.5714 -169.1736 -164.6718 31.6838 -3.2832 -8.1057

JOB |

Energies

Energy Value Units
SCF Done: -1709.04236559 Eh
Zero-point correction 0.352091 Eh
Thermal correction to Energy 0.378271 Eh
Thermal correction to Enthalpy 0.379215 Eh
Thermal correction to Gibbs Free Energy 0.290788 Eh
Sum of electronic and zero-point Energies -1708.690275 Eh
Sum of electronic and thermal Energies -1708.664094 Eh
Sum of electronic and thermal Enthalpies -1708.663150 Eh
Sum of electronic and thermal Free Energies -1708.751577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5340 2.5537 4.3506 6.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.4831 -161.9299 -178.6051 -26.6973 27.5760 1.7221

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