GENERAL INFO

Title: 000137973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 N 4 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: -712.818122028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9619 4.9884 -0.0008 5.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6888 -78.8395 -77.8263 3.6551 0.0000 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -712.818117822 Eh
Zero-point correction 0.111442 Eh
Thermal correction to Energy 0.123167 Eh
Thermal correction to Enthalpy 0.124112 Eh
Thermal correction to Gibbs Free Energy 0.071980 Eh
Sum of electronic and zero-point Energies -712.706676 Eh
Sum of electronic and thermal Energies -712.694950 Eh
Sum of electronic and thermal Enthalpies -712.694006 Eh
Sum of electronic and thermal Free Energies -712.746138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0242 4.9635 0.0008 5.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5382 -78.5429 -77.8263 -3.0697 0.0003 -0.0005

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