GENERAL INFO

Title: 000214840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19N3O6S2
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: -2107.21787168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7469 -1.5060 -6.1607 6.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7195 -177.7514 -186.5109 -28.5088 0.4441 -10.4574

JOB |

Energies

Energy Value Units
SCF Done: -2107.21776392 Eh
Zero-point correction 0.352943 Eh
Thermal correction to Energy 0.381640 Eh
Thermal correction to Enthalpy 0.382584 Eh
Thermal correction to Gibbs Free Energy 0.292372 Eh
Sum of electronic and zero-point Energies -2106.864821 Eh
Sum of electronic and thermal Energies -2106.836124 Eh
Sum of electronic and thermal Enthalpies -2106.835180 Eh
Sum of electronic and thermal Free Energies -2106.925392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4145 -3.3625 4.8626 6.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1876 -183.1241 -184.7413 29.9629 6.8562 4.2536

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