GENERAL INFO

Title: 000272367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N8O7
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: -1310.46797260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3245 1.6199 3.0969 4.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2018 -150.1134 -157.7001 4.7074 12.8252 -10.2058

JOB |

Energies

Energy Value Units
SCF Done: -1310.46798299 Eh
Zero-point correction 0.203502 Eh
Thermal correction to Energy 0.224248 Eh
Thermal correction to Enthalpy 0.225192 Eh
Thermal correction to Gibbs Free Energy 0.152456 Eh
Sum of electronic and zero-point Energies -1310.264481 Eh
Sum of electronic and thermal Energies -1310.243735 Eh
Sum of electronic and thermal Enthalpies -1310.242791 Eh
Sum of electronic and thermal Free Energies -1310.315527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8930 3.3169 1.9755 4.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9270 -159.1742 -145.9871 12.1202 8.5742 -6.9149

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