GENERAL INFO

Title: 000258919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N2OPS
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: -1426.14943094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9539 3.4690 2.0179 4.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0511 -114.5379 -125.5797 1.8209 -10.5806 -12.1506

JOB |

Energies

Energy Value Units
SCF Done: -1426.14949017 Eh
Zero-point correction 0.234685 Eh
Thermal correction to Energy 0.251473 Eh
Thermal correction to Enthalpy 0.252418 Eh
Thermal correction to Gibbs Free Energy 0.189183 Eh
Sum of electronic and zero-point Energies -1425.914805 Eh
Sum of electronic and thermal Energies -1425.898017 Eh
Sum of electronic and thermal Enthalpies -1425.897073 Eh
Sum of electronic and thermal Free Energies -1425.960307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6295 -3.9206 -1.1181 4.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3336 -128.9587 -107.1847 -8.3124 9.0875 3.4525

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