GENERAL INFO

Title: 000100736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -1122.95656098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4062 0.0117 0.5564 3.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2067 -97.0250 -85.4155 2.2592 -0.2466 3.4509

JOB |

Energies

Energy Value Units
SCF Done: -1122.95653798 Eh
Zero-point correction 0.200897 Eh
Thermal correction to Energy 0.215166 Eh
Thermal correction to Enthalpy 0.216110 Eh
Thermal correction to Gibbs Free Energy 0.157835 Eh
Sum of electronic and zero-point Energies -1122.755641 Eh
Sum of electronic and thermal Energies -1122.741372 Eh
Sum of electronic and thermal Enthalpies -1122.740428 Eh
Sum of electronic and thermal Free Energies -1122.798703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3764 -0.1318 0.7019 3.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8140 -96.5049 -85.7553 1.6603 0.1654 3.9203

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