GENERAL INFO

Title: 000090235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 1 N 3 O 2
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: -1160.83445451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7870 -4.6298 -1.4021 7.5426

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1592 -88.8443 -100.2350 -11.4826 -3.6459 -2.5150

JOB |

Energies

Energy Value Units
SCF Done: -1160.83451561 Eh
Zero-point correction 0.190136 Eh
Thermal correction to Energy 0.205311 Eh
Thermal correction to Enthalpy 0.206255 Eh
Thermal correction to Gibbs Free Energy 0.147804 Eh
Sum of electronic and zero-point Energies -1160.644380 Eh
Sum of electronic and thermal Energies -1160.629204 Eh
Sum of electronic and thermal Enthalpies -1160.628260 Eh
Sum of electronic and thermal Free Energies -1160.686711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0334 4.4703 -0.7126 7.5428

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3990 -87.9053 -99.3396 -9.6793 1.9130 3.0472

Report data Creative Commons License
This HTML file Creative Commons License