GENERAL INFO

Title: 000278198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O5
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: -1076.74707497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8766 -3.9075 2.4133 9.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0728 -130.5473 -127.2265 -12.4278 8.4860 -6.6607

JOB |

Energies

Energy Value Units
SCF Done: -1076.74702130 Eh
Zero-point correction 0.276094 Eh
Thermal correction to Energy 0.295607 Eh
Thermal correction to Enthalpy 0.296551 Eh
Thermal correction to Gibbs Free Energy 0.227846 Eh
Sum of electronic and zero-point Energies -1076.470928 Eh
Sum of electronic and thermal Energies -1076.451415 Eh
Sum of electronic and thermal Enthalpies -1076.450471 Eh
Sum of electronic and thermal Free Energies -1076.519176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1588 2.3346 3.3316 9.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8275 -132.1955 -124.1551 -10.6040 -12.1601 5.4852

Report data Creative Commons License
This HTML file Creative Commons License