GENERAL INFO

Title: 000025878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 O 1 S 2
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: -1526.38545695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3626 2.0847 -0.3440 2.1437

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0548 -126.8915 -133.0573 2.3133 -8.6877 0.0148

JOB |

Energies

Energy Value Units
SCF Done: -1526.38548247 Eh
Zero-point correction 0.335193 Eh
Thermal correction to Energy 0.358200 Eh
Thermal correction to Enthalpy 0.359145 Eh
Thermal correction to Gibbs Free Energy 0.280354 Eh
Sum of electronic and zero-point Energies -1526.050290 Eh
Sum of electronic and thermal Energies -1526.027282 Eh
Sum of electronic and thermal Enthalpies -1526.026338 Eh
Sum of electronic and thermal Free Energies -1526.105128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2727 -2.1269 -0.0251 2.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4176 -127.0856 -131.7917 4.4351 9.2677 -0.4768

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