GENERAL INFO

Title: 000004553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 O 5 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: -1388.31996187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6802 4.4645 4.2504 7.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2585 -151.6033 -133.3397 -14.1632 -13.0170 10.3643

JOB |

Energies

Energy Value Units
SCF Done: -1388.31990061 Eh
Zero-point correction 0.301233 Eh
Thermal correction to Energy 0.322885 Eh
Thermal correction to Enthalpy 0.323829 Eh
Thermal correction to Gibbs Free Energy 0.248066 Eh
Sum of electronic and zero-point Energies -1388.018667 Eh
Sum of electronic and thermal Energies -1387.997016 Eh
Sum of electronic and thermal Enthalpies -1387.996071 Eh
Sum of electronic and thermal Free Energies -1388.071834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7402 -5.7123 4.2844 7.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1739 -158.0704 -135.7316 5.7244 14.3335 -3.0849

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