GENERAL INFO

Title: 000294592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O2S
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: -1125.05965596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6098 0.2434 -3.0188 3.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5578 -109.3082 -110.1854 -16.3940 0.1228 -4.1500

JOB |

Energies

Energy Value Units
SCF Done: -1125.05972739 Eh
Zero-point correction 0.283707 Eh
Thermal correction to Energy 0.302672 Eh
Thermal correction to Enthalpy 0.303616 Eh
Thermal correction to Gibbs Free Energy 0.235162 Eh
Sum of electronic and zero-point Energies -1124.776021 Eh
Sum of electronic and thermal Energies -1124.757056 Eh
Sum of electronic and thermal Enthalpies -1124.756111 Eh
Sum of electronic and thermal Free Energies -1124.824565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8222 0.2578 -2.9672 3.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9103 -112.0945 -109.3696 -15.5701 -1.2600 2.4919

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