GENERAL INFO

Title: 000198002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -1122.72701309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3935 1.2365 -3.7561 4.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4176 -100.5965 -109.5813 -8.2659 -24.9602 6.5063

JOB |

Energies

Energy Value Units
SCF Done: -1122.72695118 Eh
Zero-point correction 0.251645 Eh
Thermal correction to Energy 0.270731 Eh
Thermal correction to Enthalpy 0.271675 Eh
Thermal correction to Gibbs Free Energy 0.199719 Eh
Sum of electronic and zero-point Energies -1122.475306 Eh
Sum of electronic and thermal Energies -1122.456221 Eh
Sum of electronic and thermal Enthalpies -1122.455276 Eh
Sum of electronic and thermal Free Energies -1122.527232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2968 -0.4137 -3.9902 4.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0820 -100.2403 -111.4851 -15.1925 -18.1709 -1.1301

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