GENERAL INFO

Title: 000046552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 3 O 3
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: -890.642332046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9660 -1.4444 -0.2230 8.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0360 -98.8352 -112.2429 -2.3683 0.5860 0.6760

JOB |

Energies

Energy Value Units
SCF Done: -890.642324894 Eh
Zero-point correction 0.219045 Eh
Thermal correction to Energy 0.235610 Eh
Thermal correction to Enthalpy 0.236554 Eh
Thermal correction to Gibbs Free Energy 0.172212 Eh
Sum of electronic and zero-point Energies -890.423280 Eh
Sum of electronic and thermal Energies -890.406715 Eh
Sum of electronic and thermal Enthalpies -890.405771 Eh
Sum of electronic and thermal Free Energies -890.470113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9795 1.3861 0.0167 8.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3459 -98.9175 -112.3098 2.2991 -0.0124 0.0621

Report data Creative Commons License
This HTML file Creative Commons License