GENERAL INFO

Title: 000178596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -1544.03870051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6252 -0.0151 -3.8356 3.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1270 -123.6587 -135.8216 -0.7419 0.6217 7.4095

JOB |

Energies

Energy Value Units
SCF Done: -1544.03846900 Eh
Zero-point correction 0.331391 Eh
Thermal correction to Energy 0.351962 Eh
Thermal correction to Enthalpy 0.352907 Eh
Thermal correction to Gibbs Free Energy 0.278828 Eh
Sum of electronic and zero-point Energies -1543.707078 Eh
Sum of electronic and thermal Energies -1543.686507 Eh
Sum of electronic and thermal Enthalpies -1543.685562 Eh
Sum of electronic and thermal Free Energies -1543.759641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 2.7043 2.7903 3.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6974 -124.3983 -133.5935 -3.2004 -5.1359 -6.5324

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