GENERAL INFO

Title: 000268921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O2S
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: -1045.39900984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2976 -1.9263 1.8562 2.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8079 -97.5724 -97.8392 8.0561 6.9619 -4.0476

JOB |

Energies

Energy Value Units
SCF Done: -1045.39904330 Eh
Zero-point correction 0.207444 Eh
Thermal correction to Energy 0.221985 Eh
Thermal correction to Enthalpy 0.222929 Eh
Thermal correction to Gibbs Free Energy 0.165630 Eh
Sum of electronic and zero-point Energies -1045.191600 Eh
Sum of electronic and thermal Energies -1045.177058 Eh
Sum of electronic and thermal Enthalpies -1045.176114 Eh
Sum of electronic and thermal Free Energies -1045.233413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2204 2.0053 -1.8245 2.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0694 -97.2582 -97.4815 -8.3303 -6.8857 -3.5597

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