GENERAL INFO

Title: 000244768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O2S
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: -1162.92121170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4144 -6.0930 0.5911 6.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0117 -129.0624 -112.5982 11.5998 -7.6410 0.6040

JOB |

Energies

Energy Value Units
SCF Done: -1162.92130202 Eh
Zero-point correction 0.288406 Eh
Thermal correction to Energy 0.307268 Eh
Thermal correction to Enthalpy 0.308212 Eh
Thermal correction to Gibbs Free Energy 0.238411 Eh
Sum of electronic and zero-point Energies -1162.632896 Eh
Sum of electronic and thermal Energies -1162.614034 Eh
Sum of electronic and thermal Enthalpies -1162.613090 Eh
Sum of electronic and thermal Free Energies -1162.682891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9048 -5.7610 -1.6302 6.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9860 -124.5602 -115.4010 15.4987 1.4414 -4.4000

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