GENERAL INFO

Title: 000128909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 4 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: -982.190205820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3392 5.1946 -3.1594 8.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7390 -105.2264 -112.0617 -35.2995 -12.8544 -1.3979

JOB |

Energies

Energy Value Units
SCF Done: -982.190160776 Eh
Zero-point correction 0.230196 Eh
Thermal correction to Energy 0.247307 Eh
Thermal correction to Enthalpy 0.248251 Eh
Thermal correction to Gibbs Free Energy 0.184250 Eh
Sum of electronic and zero-point Energies -981.959964 Eh
Sum of electronic and thermal Energies -981.942854 Eh
Sum of electronic and thermal Enthalpies -981.941909 Eh
Sum of electronic and thermal Free Energies -982.005911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4777 4.1082 4.3125 8.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2445 -110.2097 -110.7950 38.2685 0.1251 5.3614

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