GENERAL INFO

Title: 000274658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2O2S
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: -1087.04878745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1512 -0.0555 -1.4215 1.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9728 -108.4963 -109.1875 0.4943 6.1371 -1.6860

JOB |

Energies

Energy Value Units
SCF Done: -1087.04887821 Eh
Zero-point correction 0.279547 Eh
Thermal correction to Energy 0.297565 Eh
Thermal correction to Enthalpy 0.298509 Eh
Thermal correction to Gibbs Free Energy 0.234242 Eh
Sum of electronic and zero-point Energies -1086.769331 Eh
Sum of electronic and thermal Energies -1086.751313 Eh
Sum of electronic and thermal Enthalpies -1086.750369 Eh
Sum of electronic and thermal Free Energies -1086.814636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0272 -0.2515 1.4933 1.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7845 -108.6123 -108.3111 -1.3148 6.5067 1.2528

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