GENERAL INFO

Title: 000160218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -815.174290332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6449 -1.8857 0.9627 2.6812

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7288 -128.1750 -108.1157 -13.6785 0.4734 -1.1510

JOB |

Energies

Energy Value Units
SCF Done: -815.174295547 Eh
Zero-point correction 0.213642 Eh
Thermal correction to Energy 0.229995 Eh
Thermal correction to Enthalpy 0.230940 Eh
Thermal correction to Gibbs Free Energy 0.170534 Eh
Sum of electronic and zero-point Energies -814.960653 Eh
Sum of electronic and thermal Energies -814.944300 Eh
Sum of electronic and thermal Enthalpies -814.943356 Eh
Sum of electronic and thermal Free Energies -815.003762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3401 1.7365 -0.3122 2.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2214 -128.8376 -108.2510 12.8328 -2.3998 1.8598

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