GENERAL INFO

Title: 000259810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O6
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: -1151.84301169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5999 -1.8269 2.9953 12.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2674 -108.0408 -127.7077 -15.8837 -14.2229 13.1609

JOB |

Energies

Energy Value Units
SCF Done: -1151.84295658 Eh
Zero-point correction 0.277996 Eh
Thermal correction to Energy 0.299434 Eh
Thermal correction to Enthalpy 0.300379 Eh
Thermal correction to Gibbs Free Energy 0.227575 Eh
Sum of electronic and zero-point Energies -1151.564960 Eh
Sum of electronic and thermal Energies -1151.543522 Eh
Sum of electronic and thermal Enthalpies -1151.542578 Eh
Sum of electronic and thermal Free Energies -1151.615382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5739 1.0457 -3.4389 12.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1429 -103.7976 -130.7674 16.0429 10.2068 10.5938

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