GENERAL INFO

Title: 000289460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2O2S
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: -1047.59649664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6965 -2.7581 2.4045 6.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2261 -99.6887 -100.7344 -4.2504 2.1039 5.3414

JOB |

Energies

Energy Value Units
SCF Done: -1047.59646235 Eh
Zero-point correction 0.249214 Eh
Thermal correction to Energy 0.266270 Eh
Thermal correction to Enthalpy 0.267214 Eh
Thermal correction to Gibbs Free Energy 0.203115 Eh
Sum of electronic and zero-point Energies -1047.347249 Eh
Sum of electronic and thermal Energies -1047.330192 Eh
Sum of electronic and thermal Enthalpies -1047.329248 Eh
Sum of electronic and thermal Free Energies -1047.393348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5154 -1.8192 -3.4805 6.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5952 -97.1944 -104.8553 2.9812 1.3358 -4.6182

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