GENERAL INFO

Title: 000041376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 7 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: -1327.30618682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4054 5.2959 2.4947 11.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1374 -94.3300 -133.1099 -10.3836 -7.9633 -3.8184

JOB |

Energies

Energy Value Units
SCF Done: -1327.30612849 Eh
Zero-point correction 0.371491 Eh
Thermal correction to Energy 0.395000 Eh
Thermal correction to Enthalpy 0.395944 Eh
Thermal correction to Gibbs Free Energy 0.315385 Eh
Sum of electronic and zero-point Energies -1326.934638 Eh
Sum of electronic and thermal Energies -1326.911129 Eh
Sum of electronic and thermal Enthalpies -1326.910184 Eh
Sum of electronic and thermal Free Energies -1326.990744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4902 -10.0644 3.0467 11.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8889 -166.8019 -134.1797 -1.5386 -1.6496 10.7114

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