GENERAL INFO

Title: 000026105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 3 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: -737.464364828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8161 -5.4819 -0.3173 7.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3991 -89.1953 -75.1749 9.0923 3.0563 -3.1980

JOB |

Energies

Energy Value Units
SCF Done: -737.464363643 Eh
Zero-point correction 0.189011 Eh
Thermal correction to Energy 0.203606 Eh
Thermal correction to Enthalpy 0.204551 Eh
Thermal correction to Gibbs Free Energy 0.145090 Eh
Sum of electronic and zero-point Energies -737.275353 Eh
Sum of electronic and thermal Energies -737.260757 Eh
Sum of electronic and thermal Enthalpies -737.259813 Eh
Sum of electronic and thermal Free Energies -737.319274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9284 -5.3644 -0.2319 7.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8551 -88.7349 -75.0864 10.1981 3.1124 -3.0088

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