GENERAL INFO

Title: 000096460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 3 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: -621.857879468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5663 -1.5792 0.0005 2.2242

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4354 -67.8517 -67.2295 -15.8582 0.0031 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -621.857889310 Eh
Zero-point correction 0.133911 Eh
Thermal correction to Energy 0.144876 Eh
Thermal correction to Enthalpy 0.145820 Eh
Thermal correction to Gibbs Free Energy 0.096760 Eh
Sum of electronic and zero-point Energies -621.723978 Eh
Sum of electronic and thermal Energies -621.713014 Eh
Sum of electronic and thermal Enthalpies -621.712070 Eh
Sum of electronic and thermal Free Energies -621.761130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6589 -1.4817 -0.0005 2.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3998 -69.9388 -67.2296 16.8870 0.0031 -0.0009

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