GENERAL INFO

Title: 000154775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3 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: -547.770387941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3177 -2.3584 0.0000 2.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7722 -66.4204 -70.2114 11.1977 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -547.770399578 Eh
Zero-point correction 0.139584 Eh
Thermal correction to Energy 0.149147 Eh
Thermal correction to Enthalpy 0.150091 Eh
Thermal correction to Gibbs Free Energy 0.104548 Eh
Sum of electronic and zero-point Energies -547.630816 Eh
Sum of electronic and thermal Energies -547.621253 Eh
Sum of electronic and thermal Enthalpies -547.620308 Eh
Sum of electronic and thermal Free Energies -547.665852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4693 -2.3331 0.0000 2.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4039 -68.0358 -70.2111 11.1954 0.0000 0.0002

Report data Creative Commons License
This HTML file Creative Commons License