GENERAL INFO

Title: 000008381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 2 O 4 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: -1692.01084637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3376 -0.5728 0.5455 2.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6678 -129.5456 -148.3117 -19.0225 5.8142 -1.1135

JOB |

Energies

Energy Value Units
SCF Done: -1692.01086257 Eh
Zero-point correction 0.293127 Eh
Thermal correction to Energy 0.316462 Eh
Thermal correction to Enthalpy 0.317406 Eh
Thermal correction to Gibbs Free Energy 0.236898 Eh
Sum of electronic and zero-point Energies -1691.717736 Eh
Sum of electronic and thermal Energies -1691.694400 Eh
Sum of electronic and thermal Enthalpies -1691.693456 Eh
Sum of electronic and thermal Free Energies -1691.773964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3173 -0.5858 0.6128 2.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0380 -130.2343 -148.4397 -19.5480 6.2468 -1.0877

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