GENERAL INFO

Title: 000258801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClN3O3
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: -1197.90201940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2107 1.3517 0.4624 5.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7006 -104.7020 -100.4660 8.8385 -1.1361 -3.4749

JOB |

Energies

Energy Value Units
SCF Done: -1197.90197965 Eh
Zero-point correction 0.190162 Eh
Thermal correction to Energy 0.205508 Eh
Thermal correction to Enthalpy 0.206452 Eh
Thermal correction to Gibbs Free Energy 0.142505 Eh
Sum of electronic and zero-point Energies -1197.711817 Eh
Sum of electronic and thermal Energies -1197.696472 Eh
Sum of electronic and thermal Enthalpies -1197.695528 Eh
Sum of electronic and thermal Free Energies -1197.759475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0694 1.8384 0.3314 5.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4223 -106.2025 -100.0404 9.6350 -1.8981 -2.8749

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