GENERAL INFO

Title: 000255441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N4O3
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: -677.255201592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9712 -8.5905 -0.4178 9.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2521 -67.4753 -74.6605 8.8666 3.1701 -2.1593

JOB |

Energies

Energy Value Units
SCF Done: -677.255194380 Eh
Zero-point correction 0.152555 Eh
Thermal correction to Energy 0.165167 Eh
Thermal correction to Enthalpy 0.166111 Eh
Thermal correction to Gibbs Free Energy 0.112560 Eh
Sum of electronic and zero-point Energies -677.102639 Eh
Sum of electronic and thermal Energies -677.090028 Eh
Sum of electronic and thermal Enthalpies -677.089084 Eh
Sum of electronic and thermal Free Energies -677.142634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8993 8.2209 0.0316 9.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4317 -67.0473 -74.1653 6.3352 0.0831 0.0612

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