GENERAL INFO

Title: 000132734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 5 O 4
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: -924.223492702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1671 -5.7662 2.7236 11.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5689 -93.8877 -102.9369 22.9010 17.2673 1.5395

JOB |

Energies

Energy Value Units
SCF Done: -924.223485000 Eh
Zero-point correction 0.233369 Eh
Thermal correction to Energy 0.251937 Eh
Thermal correction to Enthalpy 0.252881 Eh
Thermal correction to Gibbs Free Energy 0.185817 Eh
Sum of electronic and zero-point Energies -923.990116 Eh
Sum of electronic and thermal Energies -923.971548 Eh
Sum of electronic and thermal Enthalpies -923.970604 Eh
Sum of electronic and thermal Free Energies -924.037668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0711 -6.0506 2.4104 11.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6381 -95.5825 -103.2103 24.7074 17.9895 1.4509

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