GENERAL INFO

Title: 000178585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104511
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: -1201.40315707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5446 3.3155 1.6209 3.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8178 -96.7341 -93.5966 2.3877 3.4306 -9.4220

JOB |

Energies

Energy Value Units
SCF Done: -1201.40310185 Eh
Zero-point correction 0.263737 Eh
Thermal correction to Energy 0.281513 Eh
Thermal correction to Enthalpy 0.282457 Eh
Thermal correction to Gibbs Free Energy 0.215446 Eh
Sum of electronic and zero-point Energies -1201.139365 Eh
Sum of electronic and thermal Energies -1201.121589 Eh
Sum of electronic and thermal Enthalpies -1201.120645 Eh
Sum of electronic and thermal Free Energies -1201.187656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2567 3.5998 0.9450 3.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3501 -99.1869 -89.9202 1.4792 1.9353 -7.5223

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