GENERAL INFO

Title: 000081594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -738.506487585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1989 1.6831 0.0174 6.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0101 -84.4070 -89.3678 -24.1370 -0.0405 -0.0217

JOB |

Energies

Energy Value Units
SCF Done: -738.506484408 Eh
Zero-point correction 0.198099 Eh
Thermal correction to Energy 0.212690 Eh
Thermal correction to Enthalpy 0.213635 Eh
Thermal correction to Gibbs Free Energy 0.154902 Eh
Sum of electronic and zero-point Energies -738.308386 Eh
Sum of electronic and thermal Energies -738.293794 Eh
Sum of electronic and thermal Enthalpies -738.292850 Eh
Sum of electronic and thermal Free Energies -738.351582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2243 -1.5871 0.0203 6.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8644 -85.3387 -89.3678 -23.7270 0.0068 0.0103

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