GENERAL INFO

Title: 000126010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 5 O 5 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: -1707.88975346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2142 3.9487 2.4696 8.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1635 -193.6410 -170.7635 8.0226 -20.9481 -3.6637

JOB |

Energies

Energy Value Units
SCF Done: -1707.88966840 Eh
Zero-point correction 0.401799 Eh
Thermal correction to Energy 0.429318 Eh
Thermal correction to Enthalpy 0.430262 Eh
Thermal correction to Gibbs Free Energy 0.340295 Eh
Sum of electronic and zero-point Energies -1707.487870 Eh
Sum of electronic and thermal Energies -1707.460350 Eh
Sum of electronic and thermal Enthalpies -1707.459406 Eh
Sum of electronic and thermal Free Energies -1707.549373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9735 -4.8566 -1.2303 8.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9202 -193.1602 -172.6028 -2.3651 22.4664 3.3023

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