GENERAL INFO

Title: 000116518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 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: -899.834216112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2692 -0.4023 1.1264 2.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6378 -91.8251 -84.8389 -3.7404 4.4702 4.0480

JOB |

Energies

Energy Value Units
SCF Done: -899.834129583 Eh
Zero-point correction 0.287420 Eh
Thermal correction to Energy 0.301646 Eh
Thermal correction to Enthalpy 0.302590 Eh
Thermal correction to Gibbs Free Energy 0.245774 Eh
Sum of electronic and zero-point Energies -899.546710 Eh
Sum of electronic and thermal Energies -899.532484 Eh
Sum of electronic and thermal Enthalpies -899.531540 Eh
Sum of electronic and thermal Free Energies -899.588356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2046 -0.8411 -1.0040 2.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4083 -92.5121 -83.2304 5.6056 3.0943 -1.4441

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