GENERAL INFO

Title: 000261255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12NO2PS
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: -1446.01427027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1961 -4.3482 0.2351 4.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5621 -120.3242 -121.6582 -1.0669 4.8870 6.0071

JOB |

Energies

Energy Value Units
SCF Done: -1446.01425000 Eh
Zero-point correction 0.220414 Eh
Thermal correction to Energy 0.237457 Eh
Thermal correction to Enthalpy 0.238401 Eh
Thermal correction to Gibbs Free Energy 0.172739 Eh
Sum of electronic and zero-point Energies -1445.793836 Eh
Sum of electronic and thermal Energies -1445.776793 Eh
Sum of electronic and thermal Enthalpies -1445.775849 Eh
Sum of electronic and thermal Free Energies -1445.841511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0748 4.2518 0.9567 4.3587

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3844 -121.9325 -118.8572 2.2040 -3.9123 5.3556

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