GENERAL INFO

Title: 000208081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122320
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: -957.740337790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5257 -0.6837 0.2322 1.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2317 -93.6167 -93.4738 -0.7497 -0.6698 1.1551

JOB |

Energies

Energy Value Units
SCF Done: -957.740350346 Eh
Zero-point correction 0.279577 Eh
Thermal correction to Energy 0.296171 Eh
Thermal correction to Enthalpy 0.297115 Eh
Thermal correction to Gibbs Free Energy 0.234059 Eh
Sum of electronic and zero-point Energies -957.460773 Eh
Sum of electronic and thermal Energies -957.444180 Eh
Sum of electronic and thermal Enthalpies -957.443236 Eh
Sum of electronic and thermal Free Energies -957.506291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4767 0.8157 -0.0645 1.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3660 -94.3100 -92.6140 0.2573 1.0521 -0.6202

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