GENERAL INFO

Title: 000131723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1039.62779220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7205 6.3319 -6.3231 10.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7013 -118.4945 -129.1069 -17.1561 8.5729 1.3131

JOB |

Energies

Energy Value Units
SCF Done: -1039.62778603 Eh
Zero-point correction 0.275194 Eh
Thermal correction to Energy 0.295358 Eh
Thermal correction to Enthalpy 0.296303 Eh
Thermal correction to Gibbs Free Energy 0.224284 Eh
Sum of electronic and zero-point Energies -1039.352592 Eh
Sum of electronic and thermal Energies -1039.332428 Eh
Sum of electronic and thermal Enthalpies -1039.331483 Eh
Sum of electronic and thermal Free Energies -1039.403502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6846 -8.3260 -3.3306 10.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4505 -122.6176 -124.8889 -20.1886 -2.3120 -1.9038

Report data Creative Commons License
This HTML file Creative Commons License