GENERAL INFO

Title: 000252277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2O2S
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: -1010.93364636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4337 1.4046 -3.8102 4.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8513 -88.3848 -92.9687 8.4148 6.7129 -6.6554

JOB |

Energies

Energy Value Units
SCF Done: -1010.93359726 Eh
Zero-point correction 0.270888 Eh
Thermal correction to Energy 0.285919 Eh
Thermal correction to Enthalpy 0.286863 Eh
Thermal correction to Gibbs Free Energy 0.227860 Eh
Sum of electronic and zero-point Energies -1010.662709 Eh
Sum of electronic and thermal Energies -1010.647678 Eh
Sum of electronic and thermal Enthalpies -1010.646734 Eh
Sum of electronic and thermal Free Energies -1010.705737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2772 2.4231 -3.2752 4.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0110 -84.1407 -94.8164 5.7123 8.4995 -4.5023

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