GENERAL INFO

Title: 000074251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 O 6
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: -962.673378737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9918 -3.4583 2.4487 9.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8267 -113.3542 -104.6585 -10.2276 1.8638 3.3154

JOB |

Energies

Energy Value Units
SCF Done: -962.673347502 Eh
Zero-point correction 0.186890 Eh
Thermal correction to Energy 0.203482 Eh
Thermal correction to Enthalpy 0.204426 Eh
Thermal correction to Gibbs Free Energy 0.140271 Eh
Sum of electronic and zero-point Energies -962.486457 Eh
Sum of electronic and thermal Energies -962.469866 Eh
Sum of electronic and thermal Enthalpies -962.468922 Eh
Sum of electronic and thermal Free Energies -962.533076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1445 -3.1271 -2.3895 9.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2863 -113.7257 -105.0715 9.7531 2.0752 -3.9839

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