GENERAL INFO

Title: 000277911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O2S
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: -1085.59694427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9323 -4.7845 1.1553 5.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9622 -109.4647 -102.0980 15.3423 2.8764 6.4517

JOB |

Energies

Energy Value Units
SCF Done: -1085.59695165 Eh
Zero-point correction 0.250963 Eh
Thermal correction to Energy 0.269021 Eh
Thermal correction to Enthalpy 0.269965 Eh
Thermal correction to Gibbs Free Energy 0.203165 Eh
Sum of electronic and zero-point Energies -1085.345989 Eh
Sum of electronic and thermal Energies -1085.327931 Eh
Sum of electronic and thermal Enthalpies -1085.326987 Eh
Sum of electronic and thermal Free Energies -1085.393787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9021 4.4256 -2.1811 5.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3820 -106.2337 -105.6991 -15.4430 1.5507 6.9725

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