GENERAL INFO

Title: 000148097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 Cl 1 N 3 O 3
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: -1045.64917381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1721 -5.1896 0.7064 5.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9712 -101.1270 -75.2684 4.8626 1.2837 0.0843

JOB |

Energies

Energy Value Units
SCF Done: -1045.64915008 Eh
Zero-point correction 0.164917 Eh
Thermal correction to Energy 0.178399 Eh
Thermal correction to Enthalpy 0.179344 Eh
Thermal correction to Gibbs Free Energy 0.122359 Eh
Sum of electronic and zero-point Energies -1045.484233 Eh
Sum of electronic and thermal Energies -1045.470751 Eh
Sum of electronic and thermal Enthalpies -1045.469807 Eh
Sum of electronic and thermal Free Energies -1045.526791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8269 -2.9685 0.1950 5.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8109 -89.8199 -75.2068 -1.1154 1.9477 0.2206

Report data Creative Commons License
This HTML file Creative Commons License