GENERAL INFO

Title: 000029928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 3 O 2
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: -700.267219095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0409 -0.1237 -2.3618 2.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4080 -88.8458 -80.8082 -2.3085 7.9110 -5.2005

JOB |

Energies

Energy Value Units
SCF Done: -700.267224842 Eh
Zero-point correction 0.178778 Eh
Thermal correction to Energy 0.191451 Eh
Thermal correction to Enthalpy 0.192395 Eh
Thermal correction to Gibbs Free Energy 0.136080 Eh
Sum of electronic and zero-point Energies -700.088447 Eh
Sum of electronic and thermal Energies -700.075774 Eh
Sum of electronic and thermal Enthalpies -700.074830 Eh
Sum of electronic and thermal Free Energies -700.131145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0140 0.2051 2.3565 2.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2464 -89.1818 -80.7522 2.0005 -8.1979 -4.9652

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