GENERAL INFO

Title: 000065412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38534
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: -1037.44591880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0650 11.0774 -0.5875 13.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5811 -114.4855 -116.2148 -15.8409 12.0452 -6.0300

JOB |

Energies

Energy Value Units
SCF Done: -1037.44594210 Eh
Zero-point correction 0.245390 Eh
Thermal correction to Energy 0.264369 Eh
Thermal correction to Enthalpy 0.265313 Eh
Thermal correction to Gibbs Free Energy 0.197600 Eh
Sum of electronic and zero-point Energies -1037.200552 Eh
Sum of electronic and thermal Energies -1037.181573 Eh
Sum of electronic and thermal Enthalpies -1037.180629 Eh
Sum of electronic and thermal Free Energies -1037.248342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8668 11.2012 0.5890 13.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3951 -114.9972 -118.3572 -20.8077 10.1615 -5.6081

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