GENERAL INFO

Title: 000178587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104513
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: -1277.44186100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4312 1.8873 2.1158 3.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4757 -93.6321 -106.1968 1.0040 4.5677 -5.5183

JOB |

Energies

Energy Value Units
SCF Done: -1277.44186960 Eh
Zero-point correction 0.276372 Eh
Thermal correction to Energy 0.293655 Eh
Thermal correction to Enthalpy 0.294599 Eh
Thermal correction to Gibbs Free Energy 0.229825 Eh
Sum of electronic and zero-point Energies -1277.165498 Eh
Sum of electronic and thermal Energies -1277.148215 Eh
Sum of electronic and thermal Enthalpies -1277.147270 Eh
Sum of electronic and thermal Free Energies -1277.212045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0091 -1.1362 1.8977 3.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3130 -94.4860 -103.7109 2.7686 -6.0094 5.7016

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