GENERAL INFO

Title: 000057646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 4 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: -1501.03010636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5771 -1.8612 -1.1624 2.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1949 -147.5093 -148.1270 -23.2926 12.0549 19.2580

JOB |

Energies

Energy Value Units
SCF Done: -1501.03003283 Eh
Zero-point correction 0.364922 Eh
Thermal correction to Energy 0.389351 Eh
Thermal correction to Enthalpy 0.390295 Eh
Thermal correction to Gibbs Free Energy 0.308235 Eh
Sum of electronic and zero-point Energies -1500.665111 Eh
Sum of electronic and thermal Energies -1500.640682 Eh
Sum of electronic and thermal Enthalpies -1500.639737 Eh
Sum of electronic and thermal Free Energies -1500.721798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8155 1.8567 0.7511 2.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2856 -135.1334 -155.9139 19.8442 -17.9570 16.6239

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