GENERAL INFO

Title: 000066455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2 O 3 S 1
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: -1161.97572529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3867 -6.8572 1.6994 8.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6754 -123.6793 -101.1684 -3.4431 -2.0743 5.2741

JOB |

Energies

Energy Value Units
SCF Done: -1161.97578256 Eh
Zero-point correction 0.280952 Eh
Thermal correction to Energy 0.300740 Eh
Thermal correction to Enthalpy 0.301684 Eh
Thermal correction to Gibbs Free Energy 0.230715 Eh
Sum of electronic and zero-point Energies -1161.694831 Eh
Sum of electronic and thermal Energies -1161.675042 Eh
Sum of electronic and thermal Enthalpies -1161.674098 Eh
Sum of electronic and thermal Free Energies -1161.745068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6263 -6.1717 -3.0289 8.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1205 -121.2842 -104.5704 4.3874 -1.1000 -9.8785

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