GENERAL INFO

Title: 000185426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 5 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: -963.596737620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8362 0.2305 -0.5215 10.8512

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0935 -109.9066 -111.8839 -23.4647 3.3929 -0.6793

JOB |

Energies

Energy Value Units
SCF Done: -963.596752147 Eh
Zero-point correction 0.261865 Eh
Thermal correction to Energy 0.280229 Eh
Thermal correction to Enthalpy 0.281173 Eh
Thermal correction to Gibbs Free Energy 0.213111 Eh
Sum of electronic and zero-point Energies -963.334887 Eh
Sum of electronic and thermal Energies -963.316523 Eh
Sum of electronic and thermal Enthalpies -963.315579 Eh
Sum of electronic and thermal Free Energies -963.383642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8768 -1.0738 -0.1690 10.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6715 -107.8485 -112.0041 26.6801 1.9756 0.3145

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