GENERAL INFO

Title: 000088964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -569.538013361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5700 1.6246 1.2911 5.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4517 -77.5140 -80.4906 8.6666 5.1944 0.4251

JOB |

Energies

Energy Value Units
SCF Done: -569.537999777 Eh
Zero-point correction 0.222916 Eh
Thermal correction to Energy 0.236294 Eh
Thermal correction to Enthalpy 0.237238 Eh
Thermal correction to Gibbs Free Energy 0.181038 Eh
Sum of electronic and zero-point Energies -569.315084 Eh
Sum of electronic and thermal Energies -569.301706 Eh
Sum of electronic and thermal Enthalpies -569.300761 Eh
Sum of electronic and thermal Free Energies -569.356962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5606 1.9015 0.8782 5.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1941 -78.0750 -79.8317 9.2684 4.3536 0.6545

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