GENERAL INFO

Title: 000264040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167236
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: -1047.71707760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9883 -1.4573 -2.3105 2.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8816 -101.1191 -94.8504 -1.4728 9.7818 0.7524

JOB |

Energies

Energy Value Units
SCF Done: -1047.71707332 Eh
Zero-point correction 0.250174 Eh
Thermal correction to Energy 0.266953 Eh
Thermal correction to Enthalpy 0.267897 Eh
Thermal correction to Gibbs Free Energy 0.202967 Eh
Sum of electronic and zero-point Energies -1047.466900 Eh
Sum of electronic and thermal Energies -1047.450120 Eh
Sum of electronic and thermal Enthalpies -1047.449176 Eh
Sum of electronic and thermal Free Energies -1047.514106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4582 2.6878 -1.0022 2.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5728 -93.7733 -99.4096 10.0818 -5.0899 -4.2521

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