GENERAL INFO

Title: 000283872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10NOPS
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: -1179.39933241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8989 1.8277 -3.5849 4.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4156 -77.9420 -95.4026 -0.0426 -11.4353 -0.9880

JOB |

Energies

Energy Value Units
SCF Done: -1179.39934882 Eh
Zero-point correction 0.165900 Eh
Thermal correction to Energy 0.178221 Eh
Thermal correction to Enthalpy 0.179165 Eh
Thermal correction to Gibbs Free Energy 0.126769 Eh
Sum of electronic and zero-point Energies -1179.233448 Eh
Sum of electronic and thermal Energies -1179.221128 Eh
Sum of electronic and thermal Enthalpies -1179.220184 Eh
Sum of electronic and thermal Free Energies -1179.272579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7776 -1.2910 -3.8373 4.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2396 -78.4011 -95.5245 -2.0254 9.6453 3.7730

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