GENERAL INFO

Title: 000238659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O3S
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: -1238.29225745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7309 1.5555 2.0887 2.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1326 -129.2336 -114.7098 9.9566 6.1530 -1.4186

JOB |

Energies

Energy Value Units
SCF Done: -1238.29225807 Eh
Zero-point correction 0.296037 Eh
Thermal correction to Energy 0.316105 Eh
Thermal correction to Enthalpy 0.317049 Eh
Thermal correction to Gibbs Free Energy 0.244217 Eh
Sum of electronic and zero-point Energies -1237.996221 Eh
Sum of electronic and thermal Energies -1237.976154 Eh
Sum of electronic and thermal Enthalpies -1237.975209 Eh
Sum of electronic and thermal Free Energies -1238.048041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4366 -1.2047 -2.3825 2.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9214 -131.6431 -116.4653 -3.6842 -6.8699 -7.0506

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