GENERAL INFO

Title: 000124029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 O 5
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: -890.040144248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8199 2.9540 5.2226 6.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7035 -103.8146 -109.7690 -18.6796 2.1463 2.0260

JOB |

Energies

Energy Value Units
SCF Done: -890.040131789 Eh
Zero-point correction 0.229751 Eh
Thermal correction to Energy 0.246405 Eh
Thermal correction to Enthalpy 0.247349 Eh
Thermal correction to Gibbs Free Energy 0.183296 Eh
Sum of electronic and zero-point Energies -889.810381 Eh
Sum of electronic and thermal Energies -889.793727 Eh
Sum of electronic and thermal Enthalpies -889.792783 Eh
Sum of electronic and thermal Free Energies -889.856836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5527 6.0294 0.1155 6.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4091 -107.6869 -107.7485 6.5353 16.9138 2.1030

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