GENERAL INFO

Title: 000004937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 Cl 1 N 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: -1085.49669445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1052 -6.0512 0.0077 6.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3631 -109.0287 -98.2658 0.4870 -0.0206 0.0264

JOB |

Energies

Energy Value Units
SCF Done: -1085.49669181 Eh
Zero-point correction 0.253041 Eh
Thermal correction to Energy 0.269672 Eh
Thermal correction to Enthalpy 0.270617 Eh
Thermal correction to Gibbs Free Energy 0.208018 Eh
Sum of electronic and zero-point Energies -1085.243651 Eh
Sum of electronic and thermal Energies -1085.227019 Eh
Sum of electronic and thermal Enthalpies -1085.226075 Eh
Sum of electronic and thermal Free Energies -1085.288674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0204 -6.0520 0.0040 6.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3667 -106.9432 -98.2550 0.0866 0.4377 -0.0001

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