GENERAL INFO

Title: 000083894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 3 O 8 S 2
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: -2105.18848681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5217 -5.4010 -4.1565 9.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5511 -186.2353 -177.6027 -16.3416 -10.4720 -8.3698

JOB |

Energies

Energy Value Units
SCF Done: -2105.18848909 Eh
Zero-point correction 0.337919 Eh
Thermal correction to Energy 0.364610 Eh
Thermal correction to Enthalpy 0.365555 Eh
Thermal correction to Gibbs Free Energy 0.279403 Eh
Sum of electronic and zero-point Energies -2104.850570 Eh
Sum of electronic and thermal Energies -2104.823879 Eh
Sum of electronic and thermal Enthalpies -2104.822935 Eh
Sum of electronic and thermal Free Energies -2104.909086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7000 3.7272 -3.9749 9.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8305 -178.0865 -177.3878 -17.4800 15.3425 5.0834

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