GENERAL INFO

Title: 000085473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1001.59127845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3077 0.0666 -0.2474 2.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5870 -126.3616 -116.6168 4.9794 1.1489 -3.8638

JOB |

Energies

Energy Value Units
SCF Done: -1001.59129006 Eh
Zero-point correction 0.270419 Eh
Thermal correction to Energy 0.288880 Eh
Thermal correction to Enthalpy 0.289824 Eh
Thermal correction to Gibbs Free Energy 0.222907 Eh
Sum of electronic and zero-point Energies -1001.320871 Eh
Sum of electronic and thermal Energies -1001.302410 Eh
Sum of electronic and thermal Enthalpies -1001.301466 Eh
Sum of electronic and thermal Free Energies -1001.368383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3028 0.0295 0.2940 2.3217

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1043 -125.6933 -116.9596 -5.4599 2.0058 4.2223

Report data Creative Commons License
This HTML file Creative Commons License