GENERAL INFO

Title: 000214704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14NO3PS
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: -1446.22005281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7072 -0.3863 0.8679 6.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3015 -94.5014 -124.7767 3.7968 -2.4763 -1.5878

JOB |

Energies

Energy Value Units
SCF Done: -1446.22002466 Eh
Zero-point correction 0.232388 Eh
Thermal correction to Energy 0.251992 Eh
Thermal correction to Enthalpy 0.252936 Eh
Thermal correction to Gibbs Free Energy 0.180356 Eh
Sum of electronic and zero-point Energies -1445.987637 Eh
Sum of electronic and thermal Energies -1445.968033 Eh
Sum of electronic and thermal Enthalpies -1445.967089 Eh
Sum of electronic and thermal Free Energies -1446.039669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7001 -0.2005 -0.9799 6.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2035 -94.3856 -124.5836 -2.7014 -2.3406 2.1120

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