GENERAL INFO

Title: 000178584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104509
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: -1201.40252326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2386 2.1664 1.4603 2.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3043 -88.2695 -96.3449 0.1037 1.7616 3.1993

JOB |

Energies

Energy Value Units
SCF Done: -1201.40247965 Eh
Zero-point correction 0.263132 Eh
Thermal correction to Energy 0.280913 Eh
Thermal correction to Enthalpy 0.281857 Eh
Thermal correction to Gibbs Free Energy 0.215177 Eh
Sum of electronic and zero-point Energies -1201.139347 Eh
Sum of electronic and thermal Energies -1201.121566 Eh
Sum of electronic and thermal Enthalpies -1201.120622 Eh
Sum of electronic and thermal Free Energies -1201.187303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2194 -1.8049 -1.8907 2.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0922 -88.6135 -95.8257 -0.3347 -0.0339 4.8151

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