GENERAL INFO

Title: 000207328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123634
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: -1085.63688132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2278 -3.1566 5.4734 7.0951

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8954 -107.2096 -111.9011 5.0215 -5.3689 7.5344

JOB |

Energies

Energy Value Units
SCF Done: -1085.63688800 Eh
Zero-point correction 0.254202 Eh
Thermal correction to Energy 0.271997 Eh
Thermal correction to Enthalpy 0.272941 Eh
Thermal correction to Gibbs Free Energy 0.205783 Eh
Sum of electronic and zero-point Energies -1085.382686 Eh
Sum of electronic and thermal Energies -1085.364891 Eh
Sum of electronic and thermal Enthalpies -1085.363947 Eh
Sum of electronic and thermal Free Energies -1085.431105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3081 4.8229 -4.0173 7.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3681 -106.7049 -109.3289 3.2465 -8.4930 6.7806

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