GENERAL INFO

Title: 000083831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 3 O 2 S 1
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: -1103.09651437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7837 -0.5694 5.8764 5.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8444 -118.1149 -105.5065 33.3825 1.8264 0.5672

JOB |

Energies

Energy Value Units
SCF Done: -1103.09646622 Eh
Zero-point correction 0.271552 Eh
Thermal correction to Energy 0.288451 Eh
Thermal correction to Enthalpy 0.289396 Eh
Thermal correction to Gibbs Free Energy 0.223942 Eh
Sum of electronic and zero-point Energies -1102.824914 Eh
Sum of electronic and thermal Energies -1102.808015 Eh
Sum of electronic and thermal Enthalpies -1102.807071 Eh
Sum of electronic and thermal Free Energies -1102.872524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0071 0.4182 5.8552 5.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6494 -117.7587 -105.8508 33.3812 -3.7451 2.3713

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