GENERAL INFO

Title: 000008435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 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: -1089.17298728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8649 0.9795 1.5996 5.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1975 -108.2157 -113.8702 0.4369 3.0688 -3.0809

JOB |

Energies

Energy Value Units
SCF Done: -1089.17296727 Eh
Zero-point correction 0.308634 Eh
Thermal correction to Energy 0.327967 Eh
Thermal correction to Enthalpy 0.328911 Eh
Thermal correction to Gibbs Free Energy 0.257964 Eh
Sum of electronic and zero-point Energies -1088.864333 Eh
Sum of electronic and thermal Energies -1088.845001 Eh
Sum of electronic and thermal Enthalpies -1088.844056 Eh
Sum of electronic and thermal Free Energies -1088.915003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8815 -0.4881 1.7693 5.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1672 -107.0684 -115.1302 -0.4698 -3.1066 0.9229

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