GENERAL INFO

Title: 000037419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 2 O 4 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: -1656.29993016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0165 2.9282 -1.3037 3.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8878 -126.5843 -154.3774 12.2805 14.9083 -1.9560

JOB |

Energies

Energy Value Units
SCF Done: -1656.29977487 Eh
Zero-point correction 0.329808 Eh
Thermal correction to Energy 0.353212 Eh
Thermal correction to Enthalpy 0.354156 Eh
Thermal correction to Gibbs Free Energy 0.274385 Eh
Sum of electronic and zero-point Energies -1655.969967 Eh
Sum of electronic and thermal Energies -1655.946563 Eh
Sum of electronic and thermal Enthalpies -1655.945619 Eh
Sum of electronic and thermal Free Energies -1656.025390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5530 -1.3832 1.6964 3.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6309 -148.3644 -145.9357 -11.9681 -10.0091 -10.2406

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