GENERAL INFO

Title: 000282572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O2S
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: -1084.39214208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7230 4.9303 2.0114 5.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2468 -110.1633 -102.4063 10.0838 -2.2179 -8.7581

JOB |

Energies

Energy Value Units
SCF Done: -1084.39222051 Eh
Zero-point correction 0.228035 Eh
Thermal correction to Energy 0.245080 Eh
Thermal correction to Enthalpy 0.246024 Eh
Thermal correction to Gibbs Free Energy 0.181304 Eh
Sum of electronic and zero-point Energies -1084.164186 Eh
Sum of electronic and thermal Energies -1084.147141 Eh
Sum of electronic and thermal Enthalpies -1084.146197 Eh
Sum of electronic and thermal Free Energies -1084.210917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0251 -4.6799 -2.4330 5.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9598 -109.2753 -104.0740 -8.6858 1.8492 -9.1636

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