GENERAL INFO

Title: 000125683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -1824.79155747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3386 3.9764 -0.6550 6.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4741 -136.7856 -168.8644 20.0948 -8.8119 -1.0916

JOB |

Energies

Energy Value Units
SCF Done: -1824.79147803 Eh
Zero-point correction 0.277255 Eh
Thermal correction to Energy 0.300591 Eh
Thermal correction to Enthalpy 0.301535 Eh
Thermal correction to Gibbs Free Energy 0.220503 Eh
Sum of electronic and zero-point Energies -1824.514223 Eh
Sum of electronic and thermal Energies -1824.490887 Eh
Sum of electronic and thermal Enthalpies -1824.489943 Eh
Sum of electronic and thermal Free Energies -1824.570975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6233 -3.5567 -0.6882 6.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0904 -135.8691 -168.8181 18.4243 8.4209 1.8921

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