GENERAL INFO

Title: 000107002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 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: -966.129078448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0968 3.0234 -2.5186 11.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3017 -113.2448 -107.0380 -6.0054 -4.7174 11.9634

JOB |

Energies

Energy Value Units
SCF Done: -966.129056648 Eh
Zero-point correction 0.240769 Eh
Thermal correction to Energy 0.259153 Eh
Thermal correction to Enthalpy 0.260097 Eh
Thermal correction to Gibbs Free Energy 0.191074 Eh
Sum of electronic and zero-point Energies -965.888287 Eh
Sum of electronic and thermal Energies -965.869904 Eh
Sum of electronic and thermal Enthalpies -965.868960 Eh
Sum of electronic and thermal Free Energies -965.937983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0904 -3.3031 2.1709 11.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4140 -114.1028 -106.5390 6.2338 5.1547 11.5151

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