GENERAL INFO

Title: 000285996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N3O5S
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: -1443.87384232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5410 0.5121 5.8331 6.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3258 -120.9835 -147.0075 12.2719 7.3386 0.6563

JOB |

Energies

Energy Value Units
SCF Done: -1443.87385922 Eh
Zero-point correction 0.318152 Eh
Thermal correction to Energy 0.342080 Eh
Thermal correction to Enthalpy 0.343024 Eh
Thermal correction to Gibbs Free Energy 0.259984 Eh
Sum of electronic and zero-point Energies -1443.555708 Eh
Sum of electronic and thermal Energies -1443.531780 Eh
Sum of electronic and thermal Enthalpies -1443.530835 Eh
Sum of electronic and thermal Free Energies -1443.613875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8549 0.4750 6.0898 6.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7257 -124.9251 -148.4403 7.5814 4.4892 0.9580

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