GENERAL INFO

Title: 000248473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N4O4
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: -867.831235655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5139 -2.5548 1.9742 8.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0717 -119.3986 -94.0351 7.1020 0.3879 -1.9699

JOB |

Energies

Energy Value Units
SCF Done: -867.831249093 Eh
Zero-point correction 0.197707 Eh
Thermal correction to Energy 0.212307 Eh
Thermal correction to Enthalpy 0.213251 Eh
Thermal correction to Gibbs Free Energy 0.155794 Eh
Sum of electronic and zero-point Energies -867.633542 Eh
Sum of electronic and thermal Energies -867.618942 Eh
Sum of electronic and thermal Enthalpies -867.617998 Eh
Sum of electronic and thermal Free Energies -867.675455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4122 -2.8864 -1.9013 8.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4639 -120.5431 -94.0674 -6.4363 0.0674 1.9008

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