GENERAL INFO

Title: 000178621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -1159.75039891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3051 -4.6408 -2.5953 5.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8527 -84.5280 -87.8136 9.5203 3.4558 -4.1870

JOB |

Energies

Energy Value Units
SCF Done: -1159.75039602 Eh
Zero-point correction 0.195306 Eh
Thermal correction to Energy 0.207585 Eh
Thermal correction to Enthalpy 0.208530 Eh
Thermal correction to Gibbs Free Energy 0.156067 Eh
Sum of electronic and zero-point Energies -1159.555090 Eh
Sum of electronic and thermal Energies -1159.542811 Eh
Sum of electronic and thermal Enthalpies -1159.541866 Eh
Sum of electronic and thermal Free Energies -1159.594329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9143 -4.2760 -3.2944 5.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4691 -90.9998 -80.2867 -3.8481 -6.4964 -1.2600

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