GENERAL INFO

Title: 000097318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 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: -1037.44684787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3707 8.4761 -1.1310 11.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1854 -124.1403 -114.8924 -25.5840 20.5124 -7.9079

JOB |

Energies

Energy Value Units
SCF Done: -1037.44679079 Eh
Zero-point correction 0.245595 Eh
Thermal correction to Energy 0.263609 Eh
Thermal correction to Enthalpy 0.264553 Eh
Thermal correction to Gibbs Free Energy 0.199883 Eh
Sum of electronic and zero-point Energies -1037.201195 Eh
Sum of electronic and thermal Energies -1037.183182 Eh
Sum of electronic and thermal Enthalpies -1037.182238 Eh
Sum of electronic and thermal Free Energies -1037.246908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6735 5.2408 -4.7060 11.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6742 -118.7431 -118.1394 29.1266 -18.1444 -9.1980

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