GENERAL INFO

Title: 000006668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 O 6 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: -1897.02365606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.0025 0.0062 0.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8419 -149.4319 -168.3578 49.6682 7.5781 -15.1580

JOB |

Energies

Energy Value Units
SCF Done: -1897.02368544 Eh
Zero-point correction 0.263340 Eh
Thermal correction to Energy 0.289158 Eh
Thermal correction to Enthalpy 0.290103 Eh
Thermal correction to Gibbs Free Energy 0.205599 Eh
Sum of electronic and zero-point Energies -1896.760345 Eh
Sum of electronic and thermal Energies -1896.734527 Eh
Sum of electronic and thermal Enthalpies -1896.733583 Eh
Sum of electronic and thermal Free Energies -1896.818087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -0.0022 -0.0062 0.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1636 -126.9584 -168.5121 -55.4202 8.6282 15.2492

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