GENERAL INFO

Title: 000064342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 2 O 3 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: -1677.73835059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6300 -1.4773 1.9282 3.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1398 -144.8342 -146.7074 2.8539 -17.3502 -1.8111

JOB |

Energies

Energy Value Units
SCF Done: -1677.73819516 Eh
Zero-point correction 0.369777 Eh
Thermal correction to Energy 0.390336 Eh
Thermal correction to Enthalpy 0.391280 Eh
Thermal correction to Gibbs Free Energy 0.320143 Eh
Sum of electronic and zero-point Energies -1677.368418 Eh
Sum of electronic and thermal Energies -1677.347859 Eh
Sum of electronic and thermal Enthalpies -1677.346915 Eh
Sum of electronic and thermal Free Energies -1677.418053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6764 1.0862 -2.1157 3.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4981 -145.8452 -143.6475 1.5738 15.5865 -1.2485

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