GENERAL INFO

Title: 000277910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177358
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: -1085.60094892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2021 5.7380 0.9059 5.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5476 -116.7872 -102.8288 7.9508 -3.5043 -4.9144

JOB |

Energies

Energy Value Units
SCF Done: -1085.60091032 Eh
Zero-point correction 0.251156 Eh
Thermal correction to Energy 0.269752 Eh
Thermal correction to Enthalpy 0.270696 Eh
Thermal correction to Gibbs Free Energy 0.199544 Eh
Sum of electronic and zero-point Energies -1085.349754 Eh
Sum of electronic and thermal Energies -1085.331158 Eh
Sum of electronic and thermal Enthalpies -1085.330214 Eh
Sum of electronic and thermal Free Energies -1085.401366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0189 5.5891 -1.2297 5.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0970 -113.0706 -103.8879 -12.9966 -0.7649 5.6831

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