GENERAL INFO

Title: 000156443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 4 O 8 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: -1838.68458232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6137 7.9766 2.5525 8.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4131 -162.0828 -167.1377 4.4518 -1.0248 0.5089

JOB |

Energies

Energy Value Units
SCF Done: -1838.68452189 Eh
Zero-point correction 0.363512 Eh
Thermal correction to Energy 0.393809 Eh
Thermal correction to Enthalpy 0.394753 Eh
Thermal correction to Gibbs Free Energy 0.296955 Eh
Sum of electronic and zero-point Energies -1838.321009 Eh
Sum of electronic and thermal Energies -1838.290713 Eh
Sum of electronic and thermal Enthalpies -1838.289769 Eh
Sum of electronic and thermal Free Energies -1838.387567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9582 0.0220 -3.0669 8.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7739 -188.9354 -167.2974 9.9807 0.3069 -1.5362

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