GENERAL INFO

Title: 000296232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20ClN5O3S
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: -1901.55601283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0470 -2.1695 -0.7877 2.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9650 -150.8990 -161.2476 19.7032 -6.3667 10.1007

JOB |

Energies

Energy Value Units
SCF Done: -1901.55604751 Eh
Zero-point correction 0.342075 Eh
Thermal correction to Energy 0.366634 Eh
Thermal correction to Enthalpy 0.367579 Eh
Thermal correction to Gibbs Free Energy 0.284087 Eh
Sum of electronic and zero-point Energies -1901.213972 Eh
Sum of electronic and thermal Energies -1901.189413 Eh
Sum of electronic and thermal Enthalpies -1901.188469 Eh
Sum of electronic and thermal Free Energies -1901.271960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0437 2.1693 0.7931 2.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0472 -146.3120 -159.7785 -20.3943 9.4958 4.7039

Report data Creative Commons License
This HTML file Creative Commons License