GENERAL INFO

Title: 000154099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 5 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: -846.555490175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8575 -0.9704 0.8993 5.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6868 -94.5487 -99.1708 2.8433 13.4735 0.7263

JOB |

Energies

Energy Value Units
SCF Done: -846.555489707 Eh
Zero-point correction 0.183502 Eh
Thermal correction to Energy 0.198476 Eh
Thermal correction to Enthalpy 0.199420 Eh
Thermal correction to Gibbs Free Energy 0.141212 Eh
Sum of electronic and zero-point Energies -846.371987 Eh
Sum of electronic and thermal Energies -846.357013 Eh
Sum of electronic and thermal Enthalpies -846.356069 Eh
Sum of electronic and thermal Free Energies -846.414277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8661 -0.9216 0.9041 5.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1530 -94.4207 -99.1217 2.3075 13.3219 0.9038

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