GENERAL INFO

Title: 000017579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 1 O 5 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: -1788.01600575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0307 1.1075 0.2037 6.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0852 -137.1512 -162.2345 -0.3119 -0.6428 -7.1129

JOB |

Energies

Energy Value Units
SCF Done: -1788.01600355 Eh
Zero-point correction 0.294372 Eh
Thermal correction to Energy 0.318236 Eh
Thermal correction to Enthalpy 0.319180 Eh
Thermal correction to Gibbs Free Energy 0.238205 Eh
Sum of electronic and zero-point Energies -1787.721631 Eh
Sum of electronic and thermal Energies -1787.697768 Eh
Sum of electronic and thermal Enthalpies -1787.696824 Eh
Sum of electronic and thermal Free Energies -1787.777799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0807 -0.0314 0.7991 6.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8723 -135.0556 -164.2886 0.0013 -0.8002 0.0508

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