GENERAL INFO

Title: 000218753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N3O4S2
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: -1766.46842158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1961 -0.6901 -0.2268 0.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.8164 -145.1327 -143.4662 28.8871 7.4837 2.4662

JOB |

Energies

Energy Value Units
SCF Done: -1766.46840137 Eh
Zero-point correction 0.311267 Eh
Thermal correction to Energy 0.337319 Eh
Thermal correction to Enthalpy 0.338263 Eh
Thermal correction to Gibbs Free Energy 0.248080 Eh
Sum of electronic and zero-point Energies -1766.157135 Eh
Sum of electronic and thermal Energies -1766.131083 Eh
Sum of electronic and thermal Enthalpies -1766.130138 Eh
Sum of electronic and thermal Free Energies -1766.220322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1999 -0.7044 0.1729 0.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.9762 -145.1765 -143.7544 -31.0893 4.3497 -2.8599

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