GENERAL INFO

Title: 000049978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -851.738262609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0641 -0.5764 -0.6307 1.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6577 -78.4088 -106.8963 -4.8204 2.3743 1.8119

JOB |

Energies

Energy Value Units
SCF Done: -851.738269223 Eh
Zero-point correction 0.207368 Eh
Thermal correction to Energy 0.223391 Eh
Thermal correction to Enthalpy 0.224335 Eh
Thermal correction to Gibbs Free Energy 0.160724 Eh
Sum of electronic and zero-point Energies -851.530901 Eh
Sum of electronic and thermal Energies -851.514879 Eh
Sum of electronic and thermal Enthalpies -851.513934 Eh
Sum of electronic and thermal Free Energies -851.577546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1016 0.4970 -0.6341 1.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8536 -79.1565 -106.7693 -6.0453 -2.1547 -2.5522

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