GENERAL INFO

Title: 000066632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -775.427749738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2224 1.5396 -0.0365 1.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7764 -96.8525 -94.4155 -12.2565 -0.0508 0.3085

JOB |

Energies

Energy Value Units
SCF Done: -775.427753258 Eh
Zero-point correction 0.181539 Eh
Thermal correction to Energy 0.195498 Eh
Thermal correction to Enthalpy 0.196443 Eh
Thermal correction to Gibbs Free Energy 0.140132 Eh
Sum of electronic and zero-point Energies -775.246214 Eh
Sum of electronic and thermal Energies -775.232255 Eh
Sum of electronic and thermal Enthalpies -775.231311 Eh
Sum of electronic and thermal Free Energies -775.287621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2370 -1.5379 0.0074 1.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5202 -97.1800 -94.4040 -11.9871 0.0059 -0.1203

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