GENERAL INFO

Title: 000258627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21N2O2PS
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: -1468.03154270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2395 2.3336 -2.1780 3.2011

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2528 -121.8601 -133.4750 3.4888 6.5194 2.1454

JOB |

Energies

Energy Value Units
SCF Done: -1468.03146982 Eh
Zero-point correction 0.318027 Eh
Thermal correction to Energy 0.340518 Eh
Thermal correction to Enthalpy 0.341462 Eh
Thermal correction to Gibbs Free Energy 0.261171 Eh
Sum of electronic and zero-point Energies -1467.713443 Eh
Sum of electronic and thermal Energies -1467.690952 Eh
Sum of electronic and thermal Enthalpies -1467.690008 Eh
Sum of electronic and thermal Free Energies -1467.770298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0365 2.4914 -2.0102 3.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1532 -122.0461 -132.6552 1.0658 7.2195 1.9448

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