GENERAL INFO

Title: 000286679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N5O5
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: -1114.71414562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6767 3.0886 4.0906 6.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1786 -127.3880 -134.0075 9.0113 -9.4187 8.4200

JOB |

Energies

Energy Value Units
SCF Done: -1114.71415502 Eh
Zero-point correction 0.279730 Eh
Thermal correction to Energy 0.300376 Eh
Thermal correction to Enthalpy 0.301320 Eh
Thermal correction to Gibbs Free Energy 0.229653 Eh
Sum of electronic and zero-point Energies -1114.434425 Eh
Sum of electronic and thermal Energies -1114.413779 Eh
Sum of electronic and thermal Enthalpies -1114.412835 Eh
Sum of electronic and thermal Free Energies -1114.484502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3083 -4.3569 -3.1402 6.3078

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1429 -127.5139 -137.9675 -6.8992 7.8590 9.2691

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