GENERAL INFO

Title: 000187385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 N 1 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1602.87832432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0124 -0.6320 1.2425 1.3941

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8534 -154.4204 -152.7606 -3.4025 -9.2397 -3.6537

JOB |

Energies

Energy Value Units
SCF Done: -1602.87794685 Eh
Zero-point correction 0.344263 Eh
Thermal correction to Energy 0.368522 Eh
Thermal correction to Enthalpy 0.369466 Eh
Thermal correction to Gibbs Free Energy 0.289837 Eh
Sum of electronic and zero-point Energies -1602.533684 Eh
Sum of electronic and thermal Energies -1602.509425 Eh
Sum of electronic and thermal Enthalpies -1602.508481 Eh
Sum of electronic and thermal Free Energies -1602.588110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9239 2.4002 -0.3329 3.0941

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2951 -160.8164 -153.5143 10.6458 -5.7599 1.4006

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