GENERAL INFO

Title: 000180326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 Cl 1 N 5 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: -1273.85191875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8858 -3.1592 -0.4697 5.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9968 -107.7386 -115.5721 22.0795 -6.3361 8.4003

JOB |

Energies

Energy Value Units
SCF Done: -1273.85189786 Eh
Zero-point correction 0.268025 Eh
Thermal correction to Energy 0.287567 Eh
Thermal correction to Enthalpy 0.288511 Eh
Thermal correction to Gibbs Free Energy 0.214607 Eh
Sum of electronic and zero-point Energies -1273.583873 Eh
Sum of electronic and thermal Energies -1273.564331 Eh
Sum of electronic and thermal Enthalpies -1273.563386 Eh
Sum of electronic and thermal Free Energies -1273.637291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4142 2.4070 0.1191 5.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5707 -98.1910 -117.2480 -14.5045 10.2138 4.0926

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