GENERAL INFO

Title: 000030807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 3 O 5
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: -925.582224970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8611 2.2580 0.0113 2.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9579 -107.7327 -102.5789 -12.3136 2.2435 1.1565

JOB |

Energies

Energy Value Units
SCF Done: -925.582196678 Eh
Zero-point correction 0.187456 Eh
Thermal correction to Energy 0.203361 Eh
Thermal correction to Enthalpy 0.204305 Eh
Thermal correction to Gibbs Free Energy 0.142102 Eh
Sum of electronic and zero-point Energies -925.394741 Eh
Sum of electronic and thermal Energies -925.378836 Eh
Sum of electronic and thermal Enthalpies -925.377892 Eh
Sum of electronic and thermal Free Energies -925.440095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5541 -2.3524 0.0062 2.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9620 -103.7256 -102.3211 -11.0127 -0.2967 0.2113

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