GENERAL INFO

Title: 000187790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 O 4
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: -962.305799202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8045 8.6958 -0.2739 11.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8426 -111.3291 -113.8539 38.2594 -9.5243 0.4360

JOB |

Energies

Energy Value Units
SCF Done: -962.305790722 Eh
Zero-point correction 0.242045 Eh
Thermal correction to Energy 0.259998 Eh
Thermal correction to Enthalpy 0.260942 Eh
Thermal correction to Gibbs Free Energy 0.194057 Eh
Sum of electronic and zero-point Energies -962.063745 Eh
Sum of electronic and thermal Energies -962.045792 Eh
Sum of electronic and thermal Enthalpies -962.044848 Eh
Sum of electronic and thermal Free Energies -962.111734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3905 8.0043 -1.4630 11.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4378 -106.4734 -113.6355 -39.8886 -1.3472 -0.2734

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