GENERAL INFO

Title: 000080254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1367.39989990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1865 -3.2506 -0.1767 4.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7747 -115.7597 -135.2268 -1.4039 6.2142 0.1747

JOB |

Energies

Energy Value Units
SCF Done: -1367.39983622 Eh
Zero-point correction 0.291117 Eh
Thermal correction to Energy 0.312182 Eh
Thermal correction to Enthalpy 0.313126 Eh
Thermal correction to Gibbs Free Energy 0.240507 Eh
Sum of electronic and zero-point Energies -1367.108719 Eh
Sum of electronic and thermal Energies -1367.087655 Eh
Sum of electronic and thermal Enthalpies -1367.086711 Eh
Sum of electronic and thermal Free Energies -1367.159329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6869 3.6508 -0.4545 4.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3537 -116.9887 -132.7083 -1.7149 -7.0144 -2.9798

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