GENERAL INFO

Title: 000230268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2OS4
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: -2399.67624198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4420 4.3456 -3.2916 5.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9054 -139.8731 -167.9174 12.0357 5.7551 -10.8120

JOB |

Energies

Energy Value Units
SCF Done: -2399.67618542 Eh
Zero-point correction 0.372751 Eh
Thermal correction to Energy 0.399726 Eh
Thermal correction to Enthalpy 0.400670 Eh
Thermal correction to Gibbs Free Energy 0.308715 Eh
Sum of electronic and zero-point Energies -2399.303434 Eh
Sum of electronic and thermal Energies -2399.276460 Eh
Sum of electronic and thermal Enthalpies -2399.275516 Eh
Sum of electronic and thermal Free Energies -2399.367471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1319 -4.7661 2.9035 5.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6997 -137.1247 -163.7402 -7.9553 -4.5279 -10.1940

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