GENERAL INFO

Title: 000153496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 Cl 1 N 3 O 1
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: -971.553415083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9353 -1.9925 1.1840 7.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8836 -79.1562 -77.9092 -0.6260 -1.5727 -0.0488

JOB |

Energies

Energy Value Units
SCF Done: -971.553422880 Eh
Zero-point correction 0.170673 Eh
Thermal correction to Energy 0.182685 Eh
Thermal correction to Enthalpy 0.183629 Eh
Thermal correction to Gibbs Free Energy 0.131037 Eh
Sum of electronic and zero-point Energies -971.382750 Eh
Sum of electronic and thermal Energies -971.370738 Eh
Sum of electronic and thermal Enthalpies -971.369794 Eh
Sum of electronic and thermal Free Energies -971.422386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9986 1.7406 1.2092 7.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3210 -78.8027 -77.9688 0.6948 1.8339 0.0466

Report data Creative Commons License
This HTML file Creative Commons License