GENERAL INFO

Title: 000149210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 6 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: -1282.75299046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9401 -3.0497 1.8639 3.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5576 -130.3848 -149.5684 -4.5445 14.2890 2.8113

JOB |

Energies

Energy Value Units
SCF Done: -1282.75298590 Eh
Zero-point correction 0.285742 Eh
Thermal correction to Energy 0.309368 Eh
Thermal correction to Enthalpy 0.310312 Eh
Thermal correction to Gibbs Free Energy 0.230329 Eh
Sum of electronic and zero-point Energies -1282.467244 Eh
Sum of electronic and thermal Energies -1282.443618 Eh
Sum of electronic and thermal Enthalpies -1282.442674 Eh
Sum of electronic and thermal Free Energies -1282.522657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9340 -3.0710 -1.8319 3.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1408 -131.1029 -148.7724 4.7532 13.7819 -3.1305

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