GENERAL INFO

Title: 000104278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 3 O 3 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: -1824.41131533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0380 0.1944 0.9318 0.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7527 -104.0093 -177.6086 1.0149 -1.4955 -0.5669

JOB |

Energies

Energy Value Units
SCF Done: -1824.41124997 Eh
Zero-point correction 0.329030 Eh
Thermal correction to Energy 0.355302 Eh
Thermal correction to Enthalpy 0.356246 Eh
Thermal correction to Gibbs Free Energy 0.267033 Eh
Sum of electronic and zero-point Energies -1824.082220 Eh
Sum of electronic and thermal Energies -1824.055948 Eh
Sum of electronic and thermal Enthalpies -1824.055004 Eh
Sum of electronic and thermal Free Energies -1824.144217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1099 0.1636 0.9324 0.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9656 -104.7708 -177.7875 0.4999 -0.6196 -0.3630

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