GENERAL INFO

Title: 000158874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 3 O 4 S 1
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: -1367.55671221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7987 0.7237 4.6976 5.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5840 -119.4989 -115.9075 12.9268 -2.2788 -0.3115

JOB |

Energies

Energy Value Units
SCF Done: -1367.55668596 Eh
Zero-point correction 0.297474 Eh
Thermal correction to Energy 0.320876 Eh
Thermal correction to Enthalpy 0.321820 Eh
Thermal correction to Gibbs Free Energy 0.243231 Eh
Sum of electronic and zero-point Energies -1367.259212 Eh
Sum of electronic and thermal Energies -1367.235810 Eh
Sum of electronic and thermal Enthalpies -1367.234866 Eh
Sum of electronic and thermal Free Energies -1367.313455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6718 -1.3869 -4.6965 6.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7874 -121.1355 -115.5996 -9.1411 2.1227 1.0409

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