GENERAL INFO

Title: 000168351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 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: -814.918203572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6391 4.1454 1.1045 7.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1294 -93.8145 -88.4422 12.2328 2.1677 0.3003

JOB |

Energies

Energy Value Units
SCF Done: -814.918185840 Eh
Zero-point correction 0.224634 Eh
Thermal correction to Energy 0.240882 Eh
Thermal correction to Enthalpy 0.241826 Eh
Thermal correction to Gibbs Free Energy 0.178974 Eh
Sum of electronic and zero-point Energies -814.693552 Eh
Sum of electronic and thermal Energies -814.677304 Eh
Sum of electronic and thermal Enthalpies -814.676360 Eh
Sum of electronic and thermal Free Energies -814.739212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5674 4.3638 0.3988 7.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3503 -93.9169 -89.2412 -12.8924 -2.1699 -2.4063

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