GENERAL INFO

Title: 000256943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10ClN3O
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: -933.494274911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7048 2.4746 1.0938 2.7958

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2766 -87.4414 -68.2433 8.4848 5.2388 1.7459

JOB |

Energies

Energy Value Units
SCF Done: -933.494259273 Eh
Zero-point correction 0.163747 Eh
Thermal correction to Energy 0.176304 Eh
Thermal correction to Enthalpy 0.177248 Eh
Thermal correction to Gibbs Free Energy 0.121647 Eh
Sum of electronic and zero-point Energies -933.330512 Eh
Sum of electronic and thermal Energies -933.317956 Eh
Sum of electronic and thermal Enthalpies -933.317012 Eh
Sum of electronic and thermal Free Energies -933.372613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2864 -2.5031 -1.2124 2.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7971 -90.0173 -67.3665 -5.6685 -6.1680 -0.2920

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