GENERAL INFO

Title: 000208847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 O 2 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: -1110.05256410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5264 -2.5862 -4.7401 5.9615

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4600 -112.8325 -117.4008 -4.1235 3.5833 -7.2294

JOB |

Energies

Energy Value Units
SCF Done: -1110.05247218 Eh
Zero-point correction 0.314926 Eh
Thermal correction to Energy 0.335338 Eh
Thermal correction to Enthalpy 0.336282 Eh
Thermal correction to Gibbs Free Energy 0.263591 Eh
Sum of electronic and zero-point Energies -1109.737546 Eh
Sum of electronic and thermal Energies -1109.717134 Eh
Sum of electronic and thermal Enthalpies -1109.716190 Eh
Sum of electronic and thermal Free Energies -1109.788881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8820 3.4177 -3.9433 5.9612

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2873 -116.8943 -114.7252 0.1648 -3.8643 6.4233

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