GENERAL INFO

Title: 000030722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 4 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: -867.673771308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4951 2.7192 -0.3830 9.8843

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4224 -103.6036 -97.2346 31.8084 0.6662 -0.1383

JOB |

Energies

Energy Value Units
SCF Done: -867.673783786 Eh
Zero-point correction 0.195377 Eh
Thermal correction to Energy 0.210874 Eh
Thermal correction to Enthalpy 0.211818 Eh
Thermal correction to Gibbs Free Energy 0.150647 Eh
Sum of electronic and zero-point Energies -867.478407 Eh
Sum of electronic and thermal Energies -867.462910 Eh
Sum of electronic and thermal Enthalpies -867.461966 Eh
Sum of electronic and thermal Free Energies -867.523137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5510 -2.4694 -0.6178 9.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3590 -105.2204 -97.1077 31.3863 2.8392 -0.0827

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