GENERAL INFO

Title: 000074069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42751
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: -867.627717121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8337 -2.5397 -0.3108 9.1968

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5765 -111.1295 -97.5654 5.8295 -0.1885 1.4062

JOB |

Energies

Energy Value Units
SCF Done: -867.627701515 Eh
Zero-point correction 0.193223 Eh
Thermal correction to Energy 0.209207 Eh
Thermal correction to Enthalpy 0.210151 Eh
Thermal correction to Gibbs Free Energy 0.148695 Eh
Sum of electronic and zero-point Energies -867.434478 Eh
Sum of electronic and thermal Energies -867.418495 Eh
Sum of electronic and thermal Enthalpies -867.417551 Eh
Sum of electronic and thermal Free Energies -867.479006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8403 -2.5360 -0.0001 9.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6607 -111.1584 -97.4722 -5.8348 0.0187 -0.0128

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