GENERAL INFO

Title: 000141283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -1273.92800411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7642 3.1183 3.7249 5.1683

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6174 -96.4610 -101.5600 1.7297 -9.3173 -6.1097

JOB |

Energies

Energy Value Units
SCF Done: -1273.92794471 Eh
Zero-point correction 0.212327 Eh
Thermal correction to Energy 0.226537 Eh
Thermal correction to Enthalpy 0.227482 Eh
Thermal correction to Gibbs Free Energy 0.169642 Eh
Sum of electronic and zero-point Energies -1273.715617 Eh
Sum of electronic and thermal Energies -1273.701407 Eh
Sum of electronic and thermal Enthalpies -1273.700463 Eh
Sum of electronic and thermal Free Energies -1273.758303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3364 -4.7997 1.3717 5.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4317 -100.5642 -93.4921 7.7828 5.6773 2.0458

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