GENERAL INFO

Title: 000124089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -918.485716414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6606 0.4717 1.1782 2.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4467 -78.7722 -87.7168 -1.2961 -3.8028 -1.9681

JOB |

Energies

Energy Value Units
SCF Done: -918.485713000 Eh
Zero-point correction 0.251577 Eh
Thermal correction to Energy 0.267259 Eh
Thermal correction to Enthalpy 0.268203 Eh
Thermal correction to Gibbs Free Energy 0.208377 Eh
Sum of electronic and zero-point Energies -918.234136 Eh
Sum of electronic and thermal Energies -918.218454 Eh
Sum of electronic and thermal Enthalpies -918.217510 Eh
Sum of electronic and thermal Free Energies -918.277336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5782 -0.4703 -1.3488 2.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3216 -78.8138 -87.4529 1.4965 3.6244 -1.9970

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