GENERAL INFO

Title: 000158149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -682.782230100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3837 -3.9767 0.2032 4.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2331 -74.6706 -95.2490 -5.2736 1.5008 -0.4945

JOB |

Energies

Energy Value Units
SCF Done: -682.782236311 Eh
Zero-point correction 0.233014 Eh
Thermal correction to Energy 0.248005 Eh
Thermal correction to Enthalpy 0.248949 Eh
Thermal correction to Gibbs Free Energy 0.190070 Eh
Sum of electronic and zero-point Energies -682.549222 Eh
Sum of electronic and thermal Energies -682.534232 Eh
Sum of electronic and thermal Enthalpies -682.533288 Eh
Sum of electronic and thermal Free Energies -682.592167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3672 -3.9917 -0.0148 4.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3017 -75.2565 -95.2948 5.1997 0.0707 0.0030

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