GENERAL INFO

Title: 000003017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 2 O 3 P 1 S 1
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: -1543.17756381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5372 -1.2118 -0.9989 1.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1462 -109.0886 -136.3320 -3.7404 2.3509 -1.4599

JOB |

Energies

Energy Value Units
SCF Done: -1543.17747497 Eh
Zero-point correction 0.320107 Eh
Thermal correction to Energy 0.343946 Eh
Thermal correction to Enthalpy 0.344891 Eh
Thermal correction to Gibbs Free Energy 0.264132 Eh
Sum of electronic and zero-point Energies -1542.857367 Eh
Sum of electronic and thermal Energies -1542.833529 Eh
Sum of electronic and thermal Enthalpies -1542.832584 Eh
Sum of electronic and thermal Free Energies -1542.913343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4671 1.2894 -0.9341 1.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5697 -109.8775 -136.4164 -4.9741 -2.2809 1.4447

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