GENERAL INFO

Title: 000178616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1201.38117288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4600 -0.6930 -3.3619 3.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6596 -84.4348 -99.9157 1.0301 -4.8475 2.4268

JOB |

Energies

Energy Value Units
SCF Done: -1201.38108414 Eh
Zero-point correction 0.262474 Eh
Thermal correction to Energy 0.280307 Eh
Thermal correction to Enthalpy 0.281251 Eh
Thermal correction to Gibbs Free Energy 0.216162 Eh
Sum of electronic and zero-point Energies -1201.118611 Eh
Sum of electronic and thermal Energies -1201.100777 Eh
Sum of electronic and thermal Enthalpies -1201.099833 Eh
Sum of electronic and thermal Free Energies -1201.164922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0241 0.1422 3.3049 3.4628

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4697 -86.2629 -94.8632 -3.1802 -5.9542 -4.8999

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