GENERAL INFO

Title: 000132770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 2 O 7 S 1
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: -1771.77132391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1425 4.8576 -2.7492 6.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5410 -206.8294 -175.7741 -8.5463 15.7942 6.9504

JOB |

Energies

Energy Value Units
SCF Done: -1771.77114380 Eh
Zero-point correction 0.431763 Eh
Thermal correction to Energy 0.461790 Eh
Thermal correction to Enthalpy 0.462734 Eh
Thermal correction to Gibbs Free Energy 0.369476 Eh
Sum of electronic and zero-point Energies -1771.339380 Eh
Sum of electronic and thermal Energies -1771.309354 Eh
Sum of electronic and thermal Enthalpies -1771.308410 Eh
Sum of electronic and thermal Free Energies -1771.401667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8007 4.8856 1.1796 6.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4100 -202.8916 -176.3361 19.1612 11.2034 4.5934

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