GENERAL INFO

Title: 000249529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13ClN3OP
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: -1390.59998229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5297 1.8802 -3.1582 7.4931

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5658 -100.0393 -103.3020 0.9801 -1.1158 3.6238

JOB |

Energies

Energy Value Units
SCF Done: -1390.59994163 Eh
Zero-point correction 0.217434 Eh
Thermal correction to Energy 0.232553 Eh
Thermal correction to Enthalpy 0.233497 Eh
Thermal correction to Gibbs Free Energy 0.173191 Eh
Sum of electronic and zero-point Energies -1390.382507 Eh
Sum of electronic and thermal Energies -1390.367389 Eh
Sum of electronic and thermal Enthalpies -1390.366444 Eh
Sum of electronic and thermal Free Energies -1390.426751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6049 -3.5264 0.3235 7.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7433 -104.8194 -98.1040 -2.5050 0.3376 1.8009

Report data Creative Commons License
This HTML file Creative Commons License