GENERAL INFO

Title: 000109605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 1 O 6 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1882.50516820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9311 -15.0485 4.1369 16.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6946 -109.1037 -141.4481 -6.2821 5.9663 17.0861

JOB |

Energies

Energy Value Units
SCF Done: -1882.50512389 Eh
Zero-point correction 0.311050 Eh
Thermal correction to Energy 0.335108 Eh
Thermal correction to Enthalpy 0.336052 Eh
Thermal correction to Gibbs Free Energy 0.258373 Eh
Sum of electronic and zero-point Energies -1882.194074 Eh
Sum of electronic and thermal Energies -1882.170016 Eh
Sum of electronic and thermal Enthalpies -1882.169072 Eh
Sum of electronic and thermal Free Energies -1882.246751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9337 16.3821 4.2388 17.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1436 -101.5908 -141.6060 -6.6109 -4.0025 -14.5340

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