GENERAL INFO

Title: 000016421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 1 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: -1635.47968823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0249 1.8392 -2.9871 7.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9918 -115.2145 -136.0069 -2.8506 -0.3826 3.9715

JOB |

Energies

Energy Value Units
SCF Done: -1635.47968279 Eh
Zero-point correction 0.255351 Eh
Thermal correction to Energy 0.276421 Eh
Thermal correction to Enthalpy 0.277365 Eh
Thermal correction to Gibbs Free Energy 0.199851 Eh
Sum of electronic and zero-point Energies -1635.224331 Eh
Sum of electronic and thermal Energies -1635.203262 Eh
Sum of electronic and thermal Enthalpies -1635.202318 Eh
Sum of electronic and thermal Free Energies -1635.279832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3846 0.8120 -2.5443 7.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0614 -115.5509 -135.0614 5.7440 -2.5922 4.0867

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