GENERAL INFO

Title: 000286640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O6S
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: -1424.30687794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1627 3.7594 -2.7170 4.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1261 -114.8955 -129.8402 34.1998 18.7876 9.4373

JOB |

Energies

Energy Value Units
SCF Done: -1424.30683396 Eh
Zero-point correction 0.276224 Eh
Thermal correction to Energy 0.298863 Eh
Thermal correction to Enthalpy 0.299807 Eh
Thermal correction to Gibbs Free Energy 0.218843 Eh
Sum of electronic and zero-point Energies -1424.030610 Eh
Sum of electronic and thermal Energies -1424.007971 Eh
Sum of electronic and thermal Enthalpies -1424.007027 Eh
Sum of electronic and thermal Free Energies -1424.087991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5830 -3.0607 -3.1090 4.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6777 -146.3285 -131.1894 26.2704 -16.4881 -0.5394

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