GENERAL INFO

Title: 000199166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 N 6 O 4
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: -973.334944656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2203 -1.6391 -0.0006 1.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6993 -127.9326 -104.1294 -1.1372 -0.0007 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -973.334940293 Eh
Zero-point correction 0.134781 Eh
Thermal correction to Energy 0.151123 Eh
Thermal correction to Enthalpy 0.152067 Eh
Thermal correction to Gibbs Free Energy 0.088721 Eh
Sum of electronic and zero-point Energies -973.200160 Eh
Sum of electronic and thermal Energies -973.183818 Eh
Sum of electronic and thermal Enthalpies -973.182873 Eh
Sum of electronic and thermal Free Energies -973.246219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2308 -1.6376 -0.0006 1.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7411 -127.8204 -104.1293 -1.1082 -0.0006 0.0013

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