GENERAL INFO

Title: 000280835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H24NO3PS
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: -1414.13508227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9207 2.0197 -3.6252 4.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3927 -113.9616 -119.8338 -3.2925 4.6582 6.6085

JOB |

Energies

Energy Value Units
SCF Done: -1414.13494153 Eh
Zero-point correction 0.337839 Eh
Thermal correction to Energy 0.360470 Eh
Thermal correction to Enthalpy 0.361415 Eh
Thermal correction to Gibbs Free Energy 0.282490 Eh
Sum of electronic and zero-point Energies -1413.797103 Eh
Sum of electronic and thermal Energies -1413.774471 Eh
Sum of electronic and thermal Enthalpies -1413.773527 Eh
Sum of electronic and thermal Free Energies -1413.852452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4751 2.6493 -2.7853 4.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5106 -115.7832 -114.8908 -5.8472 4.8007 5.6481

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