GENERAL INFO

Title: 000012572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 4 O 3
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: -834.289930148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7144 -3.7169 -1.5466 4.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7339 -93.3843 -101.7157 -0.7243 7.4587 -0.2610

JOB |

Energies

Energy Value Units
SCF Done: -834.289928746 Eh
Zero-point correction 0.262553 Eh
Thermal correction to Energy 0.281761 Eh
Thermal correction to Enthalpy 0.282705 Eh
Thermal correction to Gibbs Free Energy 0.213331 Eh
Sum of electronic and zero-point Energies -834.027376 Eh
Sum of electronic and thermal Energies -834.008168 Eh
Sum of electronic and thermal Enthalpies -834.007224 Eh
Sum of electronic and thermal Free Energies -834.076598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6710 -3.7508 1.5119 4.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0428 -93.5178 -101.6931 0.6545 7.7649 0.5999

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