GENERAL INFO

Title: 000269268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: CH6N2O2S
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: -699.098679056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8711 3.1575 0.2164 4.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1198 -47.6840 -45.4552 8.8794 -3.2974 -1.4504

JOB |

Energies

Energy Value Units
SCF Done: -699.098668800 Eh
Zero-point correction 0.084998 Eh
Thermal correction to Energy 0.093924 Eh
Thermal correction to Enthalpy 0.094868 Eh
Thermal correction to Gibbs Free Energy 0.050871 Eh
Sum of electronic and zero-point Energies -699.013671 Eh
Sum of electronic and thermal Energies -699.004745 Eh
Sum of electronic and thermal Enthalpies -699.003801 Eh
Sum of electronic and thermal Free Energies -699.047798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1486 2.4593 -1.5156 4.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3877 -44.4146 -47.6368 -9.9500 2.2735 1.7322

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