GENERAL INFO

Title: 000158216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 N 3 O 3 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: -1522.24063605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8217 1.4091 4.3719 9.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7288 -116.5596 -126.6908 -1.3995 0.8027 -6.1608

JOB |

Energies

Energy Value Units
SCF Done: -1522.24054927 Eh
Zero-point correction 0.323893 Eh
Thermal correction to Energy 0.348240 Eh
Thermal correction to Enthalpy 0.349184 Eh
Thermal correction to Gibbs Free Energy 0.265571 Eh
Sum of electronic and zero-point Energies -1521.916656 Eh
Sum of electronic and thermal Energies -1521.892309 Eh
Sum of electronic and thermal Enthalpies -1521.891365 Eh
Sum of electronic and thermal Free Energies -1521.974979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1461 0.2450 -3.9011 9.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4591 -113.7492 -128.8173 -3.3572 2.8003 0.9486

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