GENERAL INFO

Title: 000096997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -1126.34850257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4497 0.1180 -1.0100 4.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3665 -107.8583 -95.2435 -0.2148 -0.1299 4.8517

JOB |

Energies

Energy Value Units
SCF Done: -1126.34851177 Eh
Zero-point correction 0.251718 Eh
Thermal correction to Energy 0.267323 Eh
Thermal correction to Enthalpy 0.268267 Eh
Thermal correction to Gibbs Free Energy 0.206189 Eh
Sum of electronic and zero-point Energies -1126.096793 Eh
Sum of electronic and thermal Energies -1126.081189 Eh
Sum of electronic and thermal Enthalpies -1126.080245 Eh
Sum of electronic and thermal Free Energies -1126.142323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4799 -0.0390 -0.8713 4.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1143 -108.4875 -94.5983 -0.1604 0.2670 3.8418

Report data Creative Commons License
This HTML file Creative Commons License