GENERAL INFO

Title: 000089714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 1 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: -1562.81073733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7626 -1.4121 0.7398 4.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8042 -113.2447 -143.4834 6.4479 0.8916 1.6102

JOB |

Energies

Energy Value Units
SCF Done: -1562.81060378 Eh
Zero-point correction 0.294966 Eh
Thermal correction to Energy 0.316268 Eh
Thermal correction to Enthalpy 0.317212 Eh
Thermal correction to Gibbs Free Energy 0.242105 Eh
Sum of electronic and zero-point Energies -1562.515638 Eh
Sum of electronic and thermal Energies -1562.494336 Eh
Sum of electronic and thermal Enthalpies -1562.493392 Eh
Sum of electronic and thermal Free Energies -1562.568499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8424 -1.1062 -0.8431 4.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9248 -112.1879 -143.1969 -6.2006 1.6290 -2.1733

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