GENERAL INFO

Title: 000290293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NS3
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: -1717.80529065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6172 -1.8974 -0.1627 2.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3643 -131.3900 -120.2936 6.6551 -0.4470 -0.2631

JOB |

Energies

Energy Value Units
SCF Done: -1717.80532155 Eh
Zero-point correction 0.303128 Eh
Thermal correction to Energy 0.323465 Eh
Thermal correction to Enthalpy 0.324409 Eh
Thermal correction to Gibbs Free Energy 0.252367 Eh
Sum of electronic and zero-point Energies -1717.502194 Eh
Sum of electronic and thermal Energies -1717.481856 Eh
Sum of electronic and thermal Enthalpies -1717.480912 Eh
Sum of electronic and thermal Free Energies -1717.552954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3846 -1.9622 -0.1012 2.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2259 -131.4461 -120.2347 3.7020 -1.1755 -0.0469

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