GENERAL INFO

Title: 000181808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 4 O 1
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: -643.520198193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8535 3.9904 1.1173 5.6587

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1506 -86.9375 -86.1308 -4.9718 -1.6440 -0.5821

JOB |

Energies

Energy Value Units
SCF Done: -643.520235288 Eh
Zero-point correction 0.205838 Eh
Thermal correction to Energy 0.219947 Eh
Thermal correction to Enthalpy 0.220892 Eh
Thermal correction to Gibbs Free Energy 0.164827 Eh
Sum of electronic and zero-point Energies -643.314397 Eh
Sum of electronic and thermal Energies -643.300288 Eh
Sum of electronic and thermal Enthalpies -643.299344 Eh
Sum of electronic and thermal Free Energies -643.355409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5935 4.3711 0.0345 5.6587

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6720 -87.0172 -85.8945 -7.9595 -0.0447 0.0231

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