GENERAL INFO

Title: 000189169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -2144.58813951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6858 3.7415 2.9854 8.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4595 -190.2219 -173.6151 8.3503 11.7532 7.6251

JOB |

Energies

Energy Value Units
SCF Done: -2144.58808955 Eh
Zero-point correction 0.365920 Eh
Thermal correction to Energy 0.396864 Eh
Thermal correction to Enthalpy 0.397808 Eh
Thermal correction to Gibbs Free Energy 0.300792 Eh
Sum of electronic and zero-point Energies -2144.222169 Eh
Sum of electronic and thermal Energies -2144.191225 Eh
Sum of electronic and thermal Enthalpies -2144.190281 Eh
Sum of electronic and thermal Free Energies -2144.287297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9913 3.9336 -1.8151 8.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1628 -183.9236 -177.5098 -11.7507 10.4196 -11.3213

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