GENERAL INFO

Title: 000130041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 5 O 2
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: -772.802165981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0426 -3.0066 -1.0455 4.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9760 -102.5082 -98.5839 6.8309 24.7286 5.1338

JOB |

Energies

Energy Value Units
SCF Done: -772.802148549 Eh
Zero-point correction 0.205079 Eh
Thermal correction to Energy 0.220186 Eh
Thermal correction to Enthalpy 0.221130 Eh
Thermal correction to Gibbs Free Energy 0.160634 Eh
Sum of electronic and zero-point Energies -772.597070 Eh
Sum of electronic and thermal Energies -772.581963 Eh
Sum of electronic and thermal Enthalpies -772.581019 Eh
Sum of electronic and thermal Free Energies -772.641515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0264 3.0559 -0.9443 4.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7438 -102.0884 -99.8443 7.9082 -23.6259 -5.1703

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