GENERAL INFO

Title: 000278196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O5
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: -1076.72466293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5346 -4.5069 0.7005 7.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0762 -127.4154 -132.4492 27.2100 -7.2864 -1.9538

JOB |

Energies

Energy Value Units
SCF Done: -1076.72458579 Eh
Zero-point correction 0.276103 Eh
Thermal correction to Energy 0.295008 Eh
Thermal correction to Enthalpy 0.295952 Eh
Thermal correction to Gibbs Free Energy 0.228959 Eh
Sum of electronic and zero-point Energies -1076.448483 Eh
Sum of electronic and thermal Energies -1076.429578 Eh
Sum of electronic and thermal Enthalpies -1076.428634 Eh
Sum of electronic and thermal Free Energies -1076.495627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3330 -4.8184 -0.4247 7.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9448 -124.8320 -133.0293 28.8564 -0.2806 -0.0507

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