GENERAL INFO

Title: 000111900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 Cl 1 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: -1980.49290714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8071 0.6618 -0.2851 3.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7147 -123.4420 -142.5379 1.0727 0.3287 0.8301

JOB |

Energies

Energy Value Units
SCF Done: -1980.49276212 Eh
Zero-point correction 0.293480 Eh
Thermal correction to Energy 0.317313 Eh
Thermal correction to Enthalpy 0.318257 Eh
Thermal correction to Gibbs Free Energy 0.236545 Eh
Sum of electronic and zero-point Energies -1980.199283 Eh
Sum of electronic and thermal Energies -1980.175449 Eh
Sum of electronic and thermal Enthalpies -1980.174505 Eh
Sum of electronic and thermal Free Energies -1980.256217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7155 -1.0718 -0.2506 3.8751

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3014 -123.3411 -142.6221 -0.1636 0.3533 -0.2906

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