GENERAL INFO

Title: 000175830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -1537.35253855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5908 0.0004 2.2828 6.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7717 -117.5081 -123.7524 2.0599 -10.6673 -1.3889

JOB |

Energies

Energy Value Units
SCF Done: -1537.35252664 Eh
Zero-point correction 0.227379 Eh
Thermal correction to Energy 0.246000 Eh
Thermal correction to Enthalpy 0.246944 Eh
Thermal correction to Gibbs Free Energy 0.177649 Eh
Sum of electronic and zero-point Energies -1537.125148 Eh
Sum of electronic and thermal Energies -1537.106527 Eh
Sum of electronic and thermal Enthalpies -1537.105583 Eh
Sum of electronic and thermal Free Energies -1537.174878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5264 1.5159 -1.9379 6.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2629 -116.3243 -123.6023 -5.4234 8.6246 0.7331

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