GENERAL INFO

Title: 000178379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -1277.49763750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3206 2.9811 1.1842 3.2237

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8248 -97.1062 -108.9726 1.3105 0.1707 -2.8458

JOB |

Energies

Energy Value Units
SCF Done: -1277.49749637 Eh
Zero-point correction 0.278193 Eh
Thermal correction to Energy 0.295056 Eh
Thermal correction to Enthalpy 0.296001 Eh
Thermal correction to Gibbs Free Energy 0.231270 Eh
Sum of electronic and zero-point Energies -1277.219304 Eh
Sum of electronic and thermal Energies -1277.202440 Eh
Sum of electronic and thermal Enthalpies -1277.201496 Eh
Sum of electronic and thermal Free Energies -1277.266227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0832 -2.7640 -1.6573 3.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6844 -95.5004 -109.8425 0.4762 -0.0930 -0.6894

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