GENERAL INFO

Title: 000218158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2O3S2
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: -1482.65637399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2431 3.0256 -1.4085 4.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9223 -106.1169 -112.8843 7.5126 -2.9958 -5.0144

JOB |

Energies

Energy Value Units
SCF Done: -1482.65635369 Eh
Zero-point correction 0.250338 Eh
Thermal correction to Energy 0.268072 Eh
Thermal correction to Enthalpy 0.269016 Eh
Thermal correction to Gibbs Free Energy 0.202832 Eh
Sum of electronic and zero-point Energies -1482.406016 Eh
Sum of electronic and thermal Energies -1482.388282 Eh
Sum of electronic and thermal Enthalpies -1482.387337 Eh
Sum of electronic and thermal Free Energies -1482.453521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1015 -0.5342 3.3865 4.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0426 -115.1550 -104.9120 -1.4474 5.9500 -1.8862

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