GENERAL INFO

Title: 000140475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 4 O 6
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: -939.309602636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5664 -2.1958 -4.0877 4.6746

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5111 -104.1066 -94.6182 -2.1339 7.0102 3.1745

JOB |

Energies

Energy Value Units
SCF Done: -939.309591592 Eh
Zero-point correction 0.145308 Eh
Thermal correction to Energy 0.160559 Eh
Thermal correction to Enthalpy 0.161503 Eh
Thermal correction to Gibbs Free Energy 0.100741 Eh
Sum of electronic and zero-point Energies -939.164283 Eh
Sum of electronic and thermal Energies -939.149033 Eh
Sum of electronic and thermal Enthalpies -939.148088 Eh
Sum of electronic and thermal Free Energies -939.208850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8070 -1.8204 4.2294 4.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1052 -104.4719 -95.1749 1.9874 7.9744 -2.0180

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