GENERAL INFO

Title: 000210359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 1 O 3 S 2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1622.43555125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8730 0.1421 0.5387 4.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9817 -127.6728 -140.7364 3.0295 4.7550 1.7539

JOB |

Energies

Energy Value Units
SCF Done: -1622.43554339 Eh
Zero-point correction 0.347291 Eh
Thermal correction to Energy 0.372530 Eh
Thermal correction to Enthalpy 0.373475 Eh
Thermal correction to Gibbs Free Energy 0.286270 Eh
Sum of electronic and zero-point Energies -1622.088252 Eh
Sum of electronic and thermal Energies -1622.063013 Eh
Sum of electronic and thermal Enthalpies -1622.062069 Eh
Sum of electronic and thermal Free Energies -1622.149274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8593 0.1826 -0.6397 4.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4098 -127.7580 -141.0195 -3.6029 5.3799 -1.6374

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