GENERAL INFO

Title: 000201338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 O 3 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: -1145.97230590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8338 7.6337 -2.3316 8.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8471 -130.6438 -109.8085 -19.0074 0.4437 4.4479

JOB |

Energies

Energy Value Units
SCF Done: -1145.97224701 Eh
Zero-point correction 0.291772 Eh
Thermal correction to Energy 0.312235 Eh
Thermal correction to Enthalpy 0.313179 Eh
Thermal correction to Gibbs Free Energy 0.239977 Eh
Sum of electronic and zero-point Energies -1145.680475 Eh
Sum of electronic and thermal Energies -1145.660012 Eh
Sum of electronic and thermal Enthalpies -1145.659068 Eh
Sum of electronic and thermal Free Energies -1145.732270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4566 -7.5711 1.5709 8.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2161 -121.4786 -108.0661 19.5366 3.0317 0.5039

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