GENERAL INFO

Title: 000200935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -775.482935476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8007 4.3422 -1.1999 5.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3070 -94.0202 -85.4438 12.9714 2.5475 -0.7390

JOB |

Energies

Energy Value Units
SCF Done: -775.482954017 Eh
Zero-point correction 0.195292 Eh
Thermal correction to Energy 0.209829 Eh
Thermal correction to Enthalpy 0.210773 Eh
Thermal correction to Gibbs Free Energy 0.152731 Eh
Sum of electronic and zero-point Energies -775.287662 Eh
Sum of electronic and thermal Energies -775.273125 Eh
Sum of electronic and thermal Enthalpies -775.272181 Eh
Sum of electronic and thermal Free Energies -775.330223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0420 -4.0798 -1.3267 5.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4053 -95.6152 -85.3299 13.5606 -1.7647 0.3546

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