GENERAL INFO

Title: 000247235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N2O2PS
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: -1426.25647576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0774 -1.8393 3.5261 4.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2022 -103.2792 -120.6141 -8.8019 -1.7907 -1.3649

JOB |

Energies

Energy Value Units
SCF Done: -1426.25641753 Eh
Zero-point correction 0.244674 Eh
Thermal correction to Energy 0.263175 Eh
Thermal correction to Enthalpy 0.264119 Eh
Thermal correction to Gibbs Free Energy 0.194407 Eh
Sum of electronic and zero-point Energies -1426.011744 Eh
Sum of electronic and thermal Energies -1425.993243 Eh
Sum of electronic and thermal Enthalpies -1425.992299 Eh
Sum of electronic and thermal Free Energies -1426.062011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3545 1.3655 -3.6445 4.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8741 -105.4918 -118.4753 9.1092 -0.0052 -2.9049

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