GENERAL INFO

Title: 000087260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 2 O 2 P 1 S 2
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: -1826.75242641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0617 2.5564 2.7279 6.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0657 -113.8381 -139.0484 4.2550 1.3098 1.0054

JOB |

Energies

Energy Value Units
SCF Done: -1826.75242743 Eh
Zero-point correction 0.289513 Eh
Thermal correction to Energy 0.311884 Eh
Thermal correction to Enthalpy 0.312828 Eh
Thermal correction to Gibbs Free Energy 0.234828 Eh
Sum of electronic and zero-point Energies -1826.462915 Eh
Sum of electronic and thermal Energies -1826.440543 Eh
Sum of electronic and thermal Enthalpies -1826.439599 Eh
Sum of electronic and thermal Free Energies -1826.517599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7648 -0.6455 2.4397 6.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7333 -112.7178 -138.2903 -1.2283 0.2227 -1.9005

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