GENERAL INFO

Title: 000141285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 2 O 1 P 1 S 1
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: -1234.67030356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3898 3.4958 -0.5387 4.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2371 -92.1210 -91.1187 8.2691 -4.4836 8.3997

JOB |

Energies

Energy Value Units
SCF Done: -1234.67034178 Eh
Zero-point correction 0.183813 Eh
Thermal correction to Energy 0.196939 Eh
Thermal correction to Enthalpy 0.197883 Eh
Thermal correction to Gibbs Free Energy 0.142014 Eh
Sum of electronic and zero-point Energies -1234.486529 Eh
Sum of electronic and thermal Energies -1234.473403 Eh
Sum of electronic and thermal Enthalpies -1234.472458 Eh
Sum of electronic and thermal Free Energies -1234.528328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3699 -3.5495 -0.0665 4.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7666 -93.7454 -87.9303 -8.7712 3.5572 6.9838

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