GENERAL INFO

Title: 000178611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -1160.92854568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1616 0.5196 4.5538 6.1908

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6818 -74.2399 -91.2878 1.0953 4.9841 -0.9100

JOB |

Energies

Energy Value Units
SCF Done: -1160.92850157 Eh
Zero-point correction 0.213803 Eh
Thermal correction to Energy 0.228563 Eh
Thermal correction to Enthalpy 0.229507 Eh
Thermal correction to Gibbs Free Energy 0.171510 Eh
Sum of electronic and zero-point Energies -1160.714698 Eh
Sum of electronic and thermal Energies -1160.699939 Eh
Sum of electronic and thermal Enthalpies -1160.698994 Eh
Sum of electronic and thermal Free Energies -1160.756991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3539 0.0937 4.4006 6.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5990 -74.1212 -90.4846 -0.1748 -3.7558 -0.1197

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