GENERAL INFO

Title: 000002623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 6 O 5 S 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2237.48655583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.6698 10.1446 -1.2590 21.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
7.4758 -190.2061 -175.5502 -9.1515 36.9908 9.1445

JOB |

Energies

Energy Value Units
SCF Done: -2237.48652387 Eh
Zero-point correction 0.438768 Eh
Thermal correction to Energy 0.470874 Eh
Thermal correction to Enthalpy 0.471818 Eh
Thermal correction to Gibbs Free Energy 0.370316 Eh
Sum of electronic and zero-point Energies -2237.047756 Eh
Sum of electronic and thermal Energies -2237.015650 Eh
Sum of electronic and thermal Enthalpies -2237.014706 Eh
Sum of electronic and thermal Free Energies -2237.116208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.6133 5.7720 7.0852 21.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
17.5581 -176.0648 -196.6186 -17.2114 22.3700 -6.3536

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