GENERAL INFO

Title: 000128878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67489
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: -1103.06101397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5119 1.5392 -2.4983 4.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1153 -94.5286 -111.4312 5.9652 4.6288 8.8908

JOB |

Energies

Energy Value Units
SCF Done: -1103.06097764 Eh
Zero-point correction 0.270060 Eh
Thermal correction to Energy 0.287100 Eh
Thermal correction to Enthalpy 0.288045 Eh
Thermal correction to Gibbs Free Energy 0.222252 Eh
Sum of electronic and zero-point Energies -1102.790918 Eh
Sum of electronic and thermal Energies -1102.773877 Eh
Sum of electronic and thermal Enthalpies -1102.772933 Eh
Sum of electronic and thermal Free Energies -1102.838726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4321 2.0401 2.2362 4.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1421 -97.1599 -107.8482 -5.8278 5.0961 -10.9067

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