GENERAL INFO

Title: 000078884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 N 2 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: -1279.13415928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4276 7.4919 0.7320 11.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3703 -99.1563 -120.2126 -21.0182 4.5058 13.5813

JOB |

Energies

Energy Value Units
SCF Done: -1279.13404940 Eh
Zero-point correction 0.371175 Eh
Thermal correction to Energy 0.394734 Eh
Thermal correction to Enthalpy 0.395678 Eh
Thermal correction to Gibbs Free Energy 0.317591 Eh
Sum of electronic and zero-point Energies -1278.762875 Eh
Sum of electronic and thermal Energies -1278.739316 Eh
Sum of electronic and thermal Enthalpies -1278.738371 Eh
Sum of electronic and thermal Free Energies -1278.816459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3983 -1.7850 0.6346 11.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1081 -95.9827 -120.4455 21.0417 -9.6648 10.5343

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