GENERAL INFO

Title: 000210303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 1 O 4 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: -1697.55951400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9247 -1.0351 -0.9198 3.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1822 -142.8131 -149.8383 0.2443 -6.2190 -3.3094

JOB |

Energies

Energy Value Units
SCF Done: -1697.55950844 Eh
Zero-point correction 0.352694 Eh
Thermal correction to Energy 0.378406 Eh
Thermal correction to Enthalpy 0.379351 Eh
Thermal correction to Gibbs Free Energy 0.289926 Eh
Sum of electronic and zero-point Energies -1697.206815 Eh
Sum of electronic and thermal Energies -1697.181102 Eh
Sum of electronic and thermal Enthalpies -1697.180158 Eh
Sum of electronic and thermal Free Energies -1697.269582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9563 0.5339 -1.2025 3.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2327 -141.5130 -150.6154 3.9563 3.2699 -0.5905

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