GENERAL INFO

Title: 000273550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N2O3S2
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: -1443.59955417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3022 0.4153 -3.1111 6.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0841 -110.0452 -111.0241 -3.3745 -1.6534 -8.5401

JOB |

Energies

Energy Value Units
SCF Done: -1443.59947287 Eh
Zero-point correction 0.225110 Eh
Thermal correction to Energy 0.242145 Eh
Thermal correction to Enthalpy 0.243089 Eh
Thermal correction to Gibbs Free Energy 0.179419 Eh
Sum of electronic and zero-point Energies -1443.374363 Eh
Sum of electronic and thermal Energies -1443.357328 Eh
Sum of electronic and thermal Enthalpies -1443.356383 Eh
Sum of electronic and thermal Free Energies -1443.420054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3811 0.5932 2.9428 6.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5547 -114.0403 -107.5997 2.9848 0.6976 -8.7576

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