GENERAL INFO

Title: 000167784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 4 O 6 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: -1613.15047452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0341 -2.3958 5.1087 6.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3268 -184.7790 -159.6682 8.8789 -21.5783 -5.5985

JOB |

Energies

Energy Value Units
SCF Done: -1613.15040942 Eh
Zero-point correction 0.360913 Eh
Thermal correction to Energy 0.389231 Eh
Thermal correction to Enthalpy 0.390175 Eh
Thermal correction to Gibbs Free Energy 0.300067 Eh
Sum of electronic and zero-point Energies -1612.789497 Eh
Sum of electronic and thermal Energies -1612.761179 Eh
Sum of electronic and thermal Enthalpies -1612.760235 Eh
Sum of electronic and thermal Free Energies -1612.850342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5222 1.6066 5.0094 6.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3684 -178.7035 -161.8025 -8.1796 -21.6680 12.7704

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