GENERAL INFO

Title: 000101388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 O 4
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: -812.499570121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3986 -1.3859 -0.0014 1.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0408 -96.1257 -92.9133 18.8643 -0.0074 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -812.499578992 Eh
Zero-point correction 0.179405 Eh
Thermal correction to Energy 0.194229 Eh
Thermal correction to Enthalpy 0.195173 Eh
Thermal correction to Gibbs Free Energy 0.136273 Eh
Sum of electronic and zero-point Energies -812.320174 Eh
Sum of electronic and thermal Energies -812.305350 Eh
Sum of electronic and thermal Enthalpies -812.304406 Eh
Sum of electronic and thermal Free Energies -812.363306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3732 -1.4111 0.0014 1.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5042 -96.7896 -92.9133 -18.8434 -0.0072 -0.0003

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