GENERAL INFO

Title: 000208102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 1 O 1 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: -957.745256453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2447 -2.8351 0.6800 4.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1839 -102.2502 -85.8375 -1.5354 -2.1221 -1.7995

JOB |

Energies

Energy Value Units
SCF Done: -957.745222570 Eh
Zero-point correction 0.280110 Eh
Thermal correction to Energy 0.296323 Eh
Thermal correction to Enthalpy 0.297268 Eh
Thermal correction to Gibbs Free Energy 0.234898 Eh
Sum of electronic and zero-point Energies -957.465112 Eh
Sum of electronic and thermal Energies -957.448899 Eh
Sum of electronic and thermal Enthalpies -957.447955 Eh
Sum of electronic and thermal Free Energies -957.510325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1470 2.8640 0.9635 4.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1160 -96.5287 -92.0380 -0.4440 2.6218 -8.4298

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