GENERAL INFO

Title: 000198292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -737.380395529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8766 -2.1063 1.8897 4.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8415 -91.9465 -91.6387 0.5627 -4.7569 0.6905

JOB |

Energies

Energy Value Units
SCF Done: -737.380393294 Eh
Zero-point correction 0.177265 Eh
Thermal correction to Energy 0.190190 Eh
Thermal correction to Enthalpy 0.191134 Eh
Thermal correction to Gibbs Free Energy 0.135344 Eh
Sum of electronic and zero-point Energies -737.203128 Eh
Sum of electronic and thermal Energies -737.190203 Eh
Sum of electronic and thermal Enthalpies -737.189259 Eh
Sum of electronic and thermal Free Energies -737.245050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7984 -2.5316 1.4296 4.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0275 -92.1784 -91.3853 0.1430 -4.4453 0.7276

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