GENERAL INFO

Title: 000261592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169062
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: -627.549910522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7201 1.7560 0.4883 5.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2045 -77.6183 -85.0143 18.4673 2.4321 0.3926

JOB |

Energies

Energy Value Units
SCF Done: -627.549890758 Eh
Zero-point correction 0.221197 Eh
Thermal correction to Energy 0.233869 Eh
Thermal correction to Enthalpy 0.234813 Eh
Thermal correction to Gibbs Free Energy 0.180823 Eh
Sum of electronic and zero-point Energies -627.328694 Eh
Sum of electronic and thermal Energies -627.316022 Eh
Sum of electronic and thermal Enthalpies -627.315077 Eh
Sum of electronic and thermal Free Energies -627.369068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6947 -1.8394 0.4234 5.0600

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3152 -78.2345 -84.9897 18.6717 -2.0871 -0.3449

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