GENERAL INFO

Title: 000200934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119838
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: -814.733925477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2509 2.8881 0.7539 6.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0946 -109.6947 -92.0571 -13.3457 0.7340 -1.3078

JOB |

Energies

Energy Value Units
SCF Done: -814.733860942 Eh
Zero-point correction 0.222931 Eh
Thermal correction to Energy 0.239094 Eh
Thermal correction to Enthalpy 0.240038 Eh
Thermal correction to Gibbs Free Energy 0.176733 Eh
Sum of electronic and zero-point Energies -814.510930 Eh
Sum of electronic and thermal Energies -814.494767 Eh
Sum of electronic and thermal Enthalpies -814.493823 Eh
Sum of electronic and thermal Free Energies -814.557127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3661 -2.7162 -0.5545 6.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0822 -110.9880 -91.9689 12.9276 -1.8780 0.2700

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