GENERAL INFO

Title: 000211380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23N2O5PS
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: -1808.79438562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0534 3.9646 -0.4249 3.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4386 -140.0124 -168.4049 16.7889 3.1613 1.2837

JOB |

Energies

Energy Value Units
SCF Done: -1808.79436669 Eh
Zero-point correction 0.367368 Eh
Thermal correction to Energy 0.396424 Eh
Thermal correction to Enthalpy 0.397368 Eh
Thermal correction to Gibbs Free Energy 0.299618 Eh
Sum of electronic and zero-point Energies -1808.426999 Eh
Sum of electronic and thermal Energies -1808.397943 Eh
Sum of electronic and thermal Enthalpies -1808.396998 Eh
Sum of electronic and thermal Free Energies -1808.494749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0794 3.9718 -0.3485 3.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3276 -139.7247 -168.1899 18.1722 4.3801 1.8613

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