GENERAL INFO

Title: 000038827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 N 1 O 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1452.34469095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4972 0.8598 1.6175 3.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6237 -106.0583 -112.0551 1.4460 -7.7966 6.2306

JOB |

Energies

Energy Value Units
SCF Done: -1452.34465459 Eh
Zero-point correction 0.343631 Eh
Thermal correction to Energy 0.365373 Eh
Thermal correction to Enthalpy 0.366318 Eh
Thermal correction to Gibbs Free Energy 0.291235 Eh
Sum of electronic and zero-point Energies -1452.001024 Eh
Sum of electronic and thermal Energies -1451.979281 Eh
Sum of electronic and thermal Enthalpies -1451.978337 Eh
Sum of electronic and thermal Free Energies -1452.053419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4604 -0.7441 0.0657 3.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8021 -103.0791 -116.2394 1.2774 6.2211 -1.9973

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