GENERAL INFO

Title: 000223255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3O7
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: -998.449753166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7269 0.1182 0.2398 0.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6969 -128.2641 -103.4492 2.0569 1.1495 2.6347

JOB |

Energies

Energy Value Units
SCF Done: -998.449763215 Eh
Zero-point correction 0.160901 Eh
Thermal correction to Energy 0.177313 Eh
Thermal correction to Enthalpy 0.178257 Eh
Thermal correction to Gibbs Free Energy 0.114996 Eh
Sum of electronic and zero-point Energies -998.288862 Eh
Sum of electronic and thermal Energies -998.272450 Eh
Sum of electronic and thermal Enthalpies -998.271506 Eh
Sum of electronic and thermal Free Energies -998.334768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7389 0.1112 0.2028 0.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6000 -128.4465 -103.3879 2.2077 1.6449 1.1211

Report data Creative Commons License
This HTML file Creative Commons License