GENERAL INFO

Title: 000160661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -736.232653030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9139 4.0942 0.8707 5.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2101 -87.1925 -78.9725 13.3781 -0.6037 -0.0457

JOB |

Energies

Energy Value Units
SCF Done: -736.232663425 Eh
Zero-point correction 0.167581 Eh
Thermal correction to Energy 0.180921 Eh
Thermal correction to Enthalpy 0.181865 Eh
Thermal correction to Gibbs Free Energy 0.126220 Eh
Sum of electronic and zero-point Energies -736.065082 Eh
Sum of electronic and thermal Energies -736.051743 Eh
Sum of electronic and thermal Enthalpies -736.050799 Eh
Sum of electronic and thermal Free Energies -736.106444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1904 -3.8316 -0.7729 5.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8417 -89.4113 -78.9900 -13.9262 1.3210 0.4975

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