GENERAL INFO

Title: 000267320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25N5O10S
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: -2160.74129995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5250 -3.7394 3.2759 13.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.6213 -226.8296 -215.7025 26.4954 -5.4832 20.0163

JOB |

Energies

Energy Value Units
SCF Done: -2160.74125553 Eh
Zero-point correction 0.450874 Eh
Thermal correction to Energy 0.486942 Eh
Thermal correction to Enthalpy 0.487886 Eh
Thermal correction to Gibbs Free Energy 0.377949 Eh
Sum of electronic and zero-point Energies -2160.290382 Eh
Sum of electronic and thermal Energies -2160.254314 Eh
Sum of electronic and thermal Enthalpies -2160.253369 Eh
Sum of electronic and thermal Free Energies -2160.363307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2975 5.0193 2.2662 13.4743

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.1567 -232.9533 -206.5684 26.6909 -1.8739 -14.3995

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