GENERAL INFO

Title: 000001850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 7 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: -1186.00845369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4253 6.2064 2.4100 6.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4467 -146.5449 -131.0511 5.4465 8.5236 -0.0189

JOB |

Energies

Energy Value Units
SCF Done: -1186.00840148 Eh
Zero-point correction 0.283177 Eh
Thermal correction to Energy 0.304018 Eh
Thermal correction to Enthalpy 0.304962 Eh
Thermal correction to Gibbs Free Energy 0.233478 Eh
Sum of electronic and zero-point Energies -1185.725224 Eh
Sum of electronic and thermal Energies -1185.704383 Eh
Sum of electronic and thermal Enthalpies -1185.703439 Eh
Sum of electronic and thermal Free Energies -1185.774923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2735 -6.4891 0.8865 6.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5761 -146.2114 -131.8268 0.9271 -7.4797 -2.6705

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