GENERAL INFO

Title: 000266727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3O4
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: -773.118015865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1656 -0.1378 0.0505 5.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3075 -92.1459 -84.5021 -2.6492 0.6340 8.0258

JOB |

Energies

Energy Value Units
SCF Done: -773.118010090 Eh
Zero-point correction 0.148259 Eh
Thermal correction to Energy 0.161970 Eh
Thermal correction to Enthalpy 0.162914 Eh
Thermal correction to Gibbs Free Energy 0.106621 Eh
Sum of electronic and zero-point Energies -772.969751 Eh
Sum of electronic and thermal Energies -772.956040 Eh
Sum of electronic and thermal Enthalpies -772.955096 Eh
Sum of electronic and thermal Free Energies -773.011389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1647 0.1764 0.0372 5.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6147 -92.6679 -84.0154 -2.6958 -0.5056 -7.7759

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