GENERAL INFO

Title: 000270105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26N2O4S
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: -1508.34262359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1140 -3.2272 -3.5172 6.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2713 -156.8082 -157.6800 23.6306 0.1952 -4.3939

JOB |

Energies

Energy Value Units
SCF Done: -1508.34248796 Eh
Zero-point correction 0.419740 Eh
Thermal correction to Energy 0.443675 Eh
Thermal correction to Enthalpy 0.444620 Eh
Thermal correction to Gibbs Free Energy 0.364487 Eh
Sum of electronic and zero-point Energies -1507.922748 Eh
Sum of electronic and thermal Energies -1507.898813 Eh
Sum of electronic and thermal Enthalpies -1507.897868 Eh
Sum of electronic and thermal Free Energies -1507.978001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0076 3.1422 -3.7407 6.9958

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0584 -160.1099 -158.5449 23.4655 -2.4691 4.9737

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