GENERAL INFO

Title: 000101255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 O 4
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: -962.324621161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.2357 8.5606 1.2792 17.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1182 -107.7185 -110.9529 -18.7597 1.7357 -2.3028

JOB |

Energies

Energy Value Units
SCF Done: -962.324548019 Eh
Zero-point correction 0.242113 Eh
Thermal correction to Energy 0.258643 Eh
Thermal correction to Enthalpy 0.259587 Eh
Thermal correction to Gibbs Free Energy 0.198489 Eh
Sum of electronic and zero-point Energies -962.082436 Eh
Sum of electronic and thermal Energies -962.065905 Eh
Sum of electronic and thermal Enthalpies -962.064961 Eh
Sum of electronic and thermal Free Energies -962.126059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.3063 8.5101 0.5798 17.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6606 -108.3143 -109.9742 -19.8982 5.6593 -2.1367

Report data Creative Commons License
This HTML file Creative Commons License