GENERAL INFO

Title: 000280841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12NOPS
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: -1180.59205119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0642 -0.4507 1.7624 2.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4320 -86.4284 -85.0575 1.0537 2.0681 -8.5071

JOB |

Energies

Energy Value Units
SCF Done: -1180.59204405 Eh
Zero-point correction 0.187096 Eh
Thermal correction to Energy 0.200982 Eh
Thermal correction to Enthalpy 0.201926 Eh
Thermal correction to Gibbs Free Energy 0.144882 Eh
Sum of electronic and zero-point Energies -1180.404948 Eh
Sum of electronic and thermal Energies -1180.391062 Eh
Sum of electronic and thermal Enthalpies -1180.390118 Eh
Sum of electronic and thermal Free Energies -1180.447162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1639 1.6536 -0.3876 2.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3261 -80.4974 -91.3010 0.7952 0.0122 7.3163

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