GENERAL INFO

Title: 000005718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 O 3
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: -739.767689490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0322 3.4276 -2.5531 4.2741

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2664 -93.8947 -87.2407 29.8058 0.0368 0.3045

JOB |

Energies

Energy Value Units
SCF Done: -739.767670040 Eh
Zero-point correction 0.222857 Eh
Thermal correction to Energy 0.236956 Eh
Thermal correction to Enthalpy 0.237900 Eh
Thermal correction to Gibbs Free Energy 0.180119 Eh
Sum of electronic and zero-point Energies -739.544813 Eh
Sum of electronic and thermal Energies -739.530714 Eh
Sum of electronic and thermal Enthalpies -739.529770 Eh
Sum of electronic and thermal Free Energies -739.587551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0641 -3.2037 2.8282 4.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6000 -94.5240 -87.8041 -29.9222 2.5762 1.8602

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