GENERAL INFO

Title: 000275006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O
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: -627.516417870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0839 6.2584 0.0216 6.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4093 -76.5262 -87.7131 -20.0596 -1.2995 1.2729

JOB |

Energies

Energy Value Units
SCF Done: -627.516400998 Eh
Zero-point correction 0.216243 Eh
Thermal correction to Energy 0.230813 Eh
Thermal correction to Enthalpy 0.231757 Eh
Thermal correction to Gibbs Free Energy 0.173803 Eh
Sum of electronic and zero-point Energies -627.300158 Eh
Sum of electronic and thermal Energies -627.285588 Eh
Sum of electronic and thermal Enthalpies -627.284644 Eh
Sum of electronic and thermal Free Energies -627.342598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2730 -6.2531 0.0287 6.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5365 -76.2271 -87.7819 -20.0346 0.1149 -0.0046

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