GENERAL INFO

Title: 000056159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 Cl 1 N 3 O 5
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: -1351.76783792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8610 -1.1257 3.5281 4.1446

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4930 -106.6058 -126.5773 11.6794 -4.9685 -3.2714

JOB |

Energies

Energy Value Units
SCF Done: -1351.76783774 Eh
Zero-point correction 0.262129 Eh
Thermal correction to Energy 0.282616 Eh
Thermal correction to Enthalpy 0.283560 Eh
Thermal correction to Gibbs Free Energy 0.210123 Eh
Sum of electronic and zero-point Energies -1351.505709 Eh
Sum of electronic and thermal Energies -1351.485222 Eh
Sum of electronic and thermal Enthalpies -1351.484277 Eh
Sum of electronic and thermal Free Energies -1351.557715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9011 0.9626 -3.5546 4.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9130 -106.8923 -126.3115 -11.0726 5.1241 -3.6283

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