GENERAL INFO

Title: 000178595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 2 O 1 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: -1468.91480538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9457 5.1370 1.9427 5.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7026 -116.5311 -132.8287 1.4308 -1.1380 -13.0405

JOB |

Energies

Energy Value Units
SCF Done: -1468.91472674 Eh
Zero-point correction 0.328604 Eh
Thermal correction to Energy 0.348980 Eh
Thermal correction to Enthalpy 0.349925 Eh
Thermal correction to Gibbs Free Energy 0.276157 Eh
Sum of electronic and zero-point Energies -1468.586122 Eh
Sum of electronic and thermal Energies -1468.565746 Eh
Sum of electronic and thermal Enthalpies -1468.564802 Eh
Sum of electronic and thermal Free Energies -1468.638570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3066 -2.2020 -2.7673 5.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1781 -116.3579 -136.1640 -1.5006 8.3297 -4.5944

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