GENERAL INFO

Title: 000258935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N2OPS
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: -1386.91242851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7840 4.6236 -0.0966 4.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0310 -128.6701 -93.7282 2.8519 -2.8714 0.2836

JOB |

Energies

Energy Value Units
SCF Done: -1386.91239940 Eh
Zero-point correction 0.206822 Eh
Thermal correction to Energy 0.221038 Eh
Thermal correction to Enthalpy 0.221982 Eh
Thermal correction to Gibbs Free Energy 0.164714 Eh
Sum of electronic and zero-point Energies -1386.705578 Eh
Sum of electronic and thermal Energies -1386.691362 Eh
Sum of electronic and thermal Enthalpies -1386.690417 Eh
Sum of electronic and thermal Free Energies -1386.747685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5372 -4.6586 0.1055 4.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2695 -125.6364 -93.7061 -0.2246 2.5782 1.0974

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