GENERAL INFO

Title: 000077808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 4
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: -608.773795031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3584 0.0005 0.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5596 -77.9762 -84.1152 -0.0091 -5.9104 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -608.773786910 Eh
Zero-point correction 0.251647 Eh
Thermal correction to Energy 0.266358 Eh
Thermal correction to Enthalpy 0.267302 Eh
Thermal correction to Gibbs Free Energy 0.208255 Eh
Sum of electronic and zero-point Energies -608.522140 Eh
Sum of electronic and thermal Energies -608.507429 Eh
Sum of electronic and thermal Enthalpies -608.506485 Eh
Sum of electronic and thermal Free Energies -608.565532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3585 0.0002 0.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3687 -78.0157 -84.3064 -0.0043 7.0771 -0.0007

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