GENERAL INFO

Title: 000226638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O
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: -589.442887399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1384 4.7436 0.0755 5.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7013 -73.2135 -80.1527 -7.1197 -0.1545 0.0313

JOB |

Energies

Energy Value Units
SCF Done: -589.442866084 Eh
Zero-point correction 0.211479 Eh
Thermal correction to Energy 0.223995 Eh
Thermal correction to Enthalpy 0.224940 Eh
Thermal correction to Gibbs Free Energy 0.172020 Eh
Sum of electronic and zero-point Energies -589.231387 Eh
Sum of electronic and thermal Energies -589.218871 Eh
Sum of electronic and thermal Enthalpies -589.217927 Eh
Sum of electronic and thermal Free Energies -589.270846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2245 -4.7040 0.0644 5.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4152 -73.7433 -80.1529 -5.7985 0.1015 -0.0001

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