GENERAL INFO

Title: 000167173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 2 O 3 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: -1460.98256469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7612 -2.5385 -3.4986 4.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8514 -111.9172 -119.5656 3.6924 -12.8043 3.0011

JOB |

Energies

Energy Value Units
SCF Done: -1460.98239565 Eh
Zero-point correction 0.196511 Eh
Thermal correction to Energy 0.215858 Eh
Thermal correction to Enthalpy 0.216802 Eh
Thermal correction to Gibbs Free Energy 0.142401 Eh
Sum of electronic and zero-point Energies -1460.785885 Eh
Sum of electronic and thermal Energies -1460.766538 Eh
Sum of electronic and thermal Enthalpies -1460.765593 Eh
Sum of electronic and thermal Free Energies -1460.839995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8426 -2.1818 3.6939 4.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0526 -112.6733 -117.4335 -7.0567 -11.0412 -2.9116

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