GENERAL INFO

Title: 000178593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1431.08330804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3123 1.7736 -1.1499 3.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7623 -113.4453 -117.8525 -5.8975 1.5347 -0.0421

JOB |

Energies

Energy Value Units
SCF Done: -1431.08333062 Eh
Zero-point correction 0.335391 Eh
Thermal correction to Energy 0.356386 Eh
Thermal correction to Enthalpy 0.357330 Eh
Thermal correction to Gibbs Free Energy 0.283252 Eh
Sum of electronic and zero-point Energies -1430.747940 Eh
Sum of electronic and thermal Energies -1430.726945 Eh
Sum of electronic and thermal Enthalpies -1430.726001 Eh
Sum of electronic and thermal Free Energies -1430.800078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8270 -2.3391 1.0031 3.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2026 -110.3567 -117.0363 -6.0675 -0.6349 0.5349

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