GENERAL INFO

Title: 000065086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 5 O 5
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: -1076.72325760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2062 2.6025 -3.6263 4.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4363 -119.6306 -127.0850 5.4153 -9.3595 -6.4605

JOB |

Energies

Energy Value Units
SCF Done: -1076.72330890 Eh
Zero-point correction 0.275175 Eh
Thermal correction to Energy 0.294262 Eh
Thermal correction to Enthalpy 0.295206 Eh
Thermal correction to Gibbs Free Energy 0.227606 Eh
Sum of electronic and zero-point Energies -1076.448134 Eh
Sum of electronic and thermal Energies -1076.429047 Eh
Sum of electronic and thermal Enthalpies -1076.428103 Eh
Sum of electronic and thermal Free Energies -1076.495703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8683 -1.5430 -4.2714 4.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8423 -124.0812 -124.2525 1.0817 9.8377 6.4442

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