GENERAL INFO

Title: 000257212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O4S
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: -1367.38699037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0865 4.2725 1.7312 6.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2288 -139.9980 -125.2310 24.6064 -0.1929 -1.2637

JOB |

Energies

Energy Value Units
SCF Done: -1367.38692715 Eh
Zero-point correction 0.294516 Eh
Thermal correction to Energy 0.314153 Eh
Thermal correction to Enthalpy 0.315097 Eh
Thermal correction to Gibbs Free Energy 0.243748 Eh
Sum of electronic and zero-point Energies -1367.092411 Eh
Sum of electronic and thermal Energies -1367.072774 Eh
Sum of electronic and thermal Enthalpies -1367.071830 Eh
Sum of electronic and thermal Free Energies -1367.143179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2870 -1.9813 -3.9555 6.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9177 -132.4687 -134.7547 -17.4390 -16.7394 -8.8472

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