GENERAL INFO

Title: 000125102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 3 O 7 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1595.37441057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6336 -3.3333 -1.5887 4.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3842 -161.1682 -150.7500 -11.3203 -15.9772 3.1258

JOB |

Energies

Energy Value Units
SCF Done: -1595.37438466 Eh
Zero-point correction 0.346877 Eh
Thermal correction to Energy 0.375215 Eh
Thermal correction to Enthalpy 0.376160 Eh
Thermal correction to Gibbs Free Energy 0.279939 Eh
Sum of electronic and zero-point Energies -1595.027508 Eh
Sum of electronic and thermal Energies -1594.999169 Eh
Sum of electronic and thermal Enthalpies -1594.998225 Eh
Sum of electronic and thermal Free Energies -1595.094445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3210 -3.4385 2.0925 4.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2607 -163.8759 -152.1718 -1.4512 -15.6745 4.8567

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