GENERAL INFO

Title: 000278337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177073
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: -1086.83491780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2589 -0.6873 -4.8436 5.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9621 -101.5658 -114.1640 -2.7934 4.1142 -3.7402

JOB |

Energies

Energy Value Units
SCF Done: -1086.83490782 Eh
Zero-point correction 0.274998 Eh
Thermal correction to Energy 0.294199 Eh
Thermal correction to Enthalpy 0.295143 Eh
Thermal correction to Gibbs Free Energy 0.225684 Eh
Sum of electronic and zero-point Energies -1086.559910 Eh
Sum of electronic and thermal Energies -1086.540709 Eh
Sum of electronic and thermal Enthalpies -1086.539765 Eh
Sum of electronic and thermal Free Energies -1086.609224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1967 -3.9626 2.9159 5.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4590 -106.1078 -107.9018 3.7182 1.5456 7.0790

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