GENERAL INFO

Title: 000165844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 4 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: -870.164585229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1429 -4.7439 0.8549 6.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5590 -92.7515 -103.8943 -3.5081 1.5029 8.0378

JOB |

Energies

Energy Value Units
SCF Done: -870.164513160 Eh
Zero-point correction 0.242472 Eh
Thermal correction to Energy 0.258249 Eh
Thermal correction to Enthalpy 0.259193 Eh
Thermal correction to Gibbs Free Energy 0.200074 Eh
Sum of electronic and zero-point Energies -869.922041 Eh
Sum of electronic and thermal Energies -869.906264 Eh
Sum of electronic and thermal Enthalpies -869.905320 Eh
Sum of electronic and thermal Free Energies -869.964439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0128 3.9005 -0.2415 6.3561

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7443 -98.7295 -99.4857 3.2701 -0.7176 8.9155

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