GENERAL INFO

Title: 000123992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 6 O 4 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: -1648.78974389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4239 -10.8523 1.5449 12.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0574 -177.4926 -172.3730 -11.0085 23.6112 1.5637

JOB |

Energies

Energy Value Units
SCF Done: -1648.78950252 Eh
Zero-point correction 0.387808 Eh
Thermal correction to Energy 0.412947 Eh
Thermal correction to Enthalpy 0.413891 Eh
Thermal correction to Gibbs Free Energy 0.329301 Eh
Sum of electronic and zero-point Energies -1648.401695 Eh
Sum of electronic and thermal Energies -1648.376556 Eh
Sum of electronic and thermal Enthalpies -1648.375611 Eh
Sum of electronic and thermal Free Energies -1648.460201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3443 -10.2913 1.8483 12.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4807 -181.9954 -167.3230 15.5998 18.5404 1.4628

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