GENERAL INFO

Title: 000122905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -2055.41664406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9743 -3.9702 0.1321 4.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2625 -132.2974 -153.7242 -17.3113 -1.7775 -2.6233

JOB |

Energies

Energy Value Units
SCF Done: -2055.41668204 Eh
Zero-point correction 0.283429 Eh
Thermal correction to Energy 0.307744 Eh
Thermal correction to Enthalpy 0.308688 Eh
Thermal correction to Gibbs Free Energy 0.225947 Eh
Sum of electronic and zero-point Energies -2055.133253 Eh
Sum of electronic and thermal Energies -2055.108938 Eh
Sum of electronic and thermal Enthalpies -2055.107994 Eh
Sum of electronic and thermal Free Energies -2055.190735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0450 3.9182 -0.0581 4.9626

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1693 -131.9207 -153.8707 19.0339 1.7666 -2.4580

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