GENERAL INFO

Title: 000130994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 5 O 7
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: -1265.03975987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4156 -1.7450 5.3545 6.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8629 -133.9900 -146.3479 -5.0090 6.0638 -7.4115

JOB |

Energies

Energy Value Units
SCF Done: -1265.03976551 Eh
Zero-point correction 0.286538 Eh
Thermal correction to Energy 0.309838 Eh
Thermal correction to Enthalpy 0.310782 Eh
Thermal correction to Gibbs Free Energy 0.230502 Eh
Sum of electronic and zero-point Energies -1264.753228 Eh
Sum of electronic and thermal Energies -1264.729928 Eh
Sum of electronic and thermal Enthalpies -1264.728983 Eh
Sum of electronic and thermal Free Energies -1264.809263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2213 2.7356 -5.0137 6.1282

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6433 -131.3646 -147.8816 4.4604 -4.9211 -5.6419

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