GENERAL INFO

Title: 000222622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N4O7S
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: -1878.83638273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5335 2.9578 1.5202 3.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.8553 -185.4697 -179.8316 -27.7977 -10.5744 8.2005

JOB |

Energies

Energy Value Units
SCF Done: -1878.83630657 Eh
Zero-point correction 0.397671 Eh
Thermal correction to Energy 0.429460 Eh
Thermal correction to Enthalpy 0.430404 Eh
Thermal correction to Gibbs Free Energy 0.331938 Eh
Sum of electronic and zero-point Energies -1878.438635 Eh
Sum of electronic and thermal Energies -1878.406847 Eh
Sum of electronic and thermal Enthalpies -1878.405903 Eh
Sum of electronic and thermal Free Energies -1878.504369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1226 3.1431 -0.4522 3.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.1325 -168.1526 -188.1112 -19.3164 -0.6782 -1.2505

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