GENERAL INFO

Title: 000178615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104476
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: -1201.38099467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1617 -1.4318 -1.9599 2.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5930 -85.2413 -97.8063 -1.1068 -2.3845 4.8450

JOB |

Energies

Energy Value Units
SCF Done: -1201.38097739 Eh
Zero-point correction 0.261399 Eh
Thermal correction to Energy 0.279428 Eh
Thermal correction to Enthalpy 0.280373 Eh
Thermal correction to Gibbs Free Energy 0.214717 Eh
Sum of electronic and zero-point Energies -1201.119578 Eh
Sum of electronic and thermal Energies -1201.101549 Eh
Sum of electronic and thermal Enthalpies -1201.100605 Eh
Sum of electronic and thermal Free Energies -1201.166260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4432 0.8378 2.1109 2.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5910 -85.7406 -96.7737 1.2584 0.2341 6.5789

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