GENERAL INFO

Title: 000146225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78876
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: -1648.72663083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5902 4.0800 3.7262 6.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7550 -184.7912 -164.4438 -22.0582 -9.0468 -4.5020

JOB |

Energies

Energy Value Units
SCF Done: -1648.72669084 Eh
Zero-point correction 0.386006 Eh
Thermal correction to Energy 0.411497 Eh
Thermal correction to Enthalpy 0.412442 Eh
Thermal correction to Gibbs Free Energy 0.329524 Eh
Sum of electronic and zero-point Energies -1648.340684 Eh
Sum of electronic and thermal Energies -1648.315193 Eh
Sum of electronic and thermal Enthalpies -1648.314249 Eh
Sum of electronic and thermal Free Energies -1648.397167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4547 -4.8032 -2.8537 6.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9455 -170.8406 -174.9155 -10.5172 -21.3911 -8.5114

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