GENERAL INFO

Title: 000093015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 O 5 S 2
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: -1822.18444340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6468 1.4357 2.2541 2.7497

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5275 -165.4716 -142.7615 20.5583 -6.6223 4.6131

JOB |

Energies

Energy Value Units
SCF Done: -1822.18446888 Eh
Zero-point correction 0.266023 Eh
Thermal correction to Energy 0.288235 Eh
Thermal correction to Enthalpy 0.289180 Eh
Thermal correction to Gibbs Free Energy 0.210852 Eh
Sum of electronic and zero-point Energies -1821.918446 Eh
Sum of electronic and thermal Energies -1821.896233 Eh
Sum of electronic and thermal Enthalpies -1821.895289 Eh
Sum of electronic and thermal Free Energies -1821.973617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1198 1.2773 -2.1636 2.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2083 -157.3476 -143.8732 -23.6126 -7.8605 -5.4117

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