GENERAL INFO

Title: 000278404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N5O5
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: -1115.96972827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7083 -2.2808 -0.2508 2.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6402 -146.3857 -127.8390 -17.6091 -6.2968 -2.2117

JOB |

Energies

Energy Value Units
SCF Done: -1115.96965629 Eh
Zero-point correction 0.304377 Eh
Thermal correction to Energy 0.325000 Eh
Thermal correction to Enthalpy 0.325944 Eh
Thermal correction to Gibbs Free Energy 0.253971 Eh
Sum of electronic and zero-point Energies -1115.665279 Eh
Sum of electronic and thermal Energies -1115.644657 Eh
Sum of electronic and thermal Enthalpies -1115.643713 Eh
Sum of electronic and thermal Free Energies -1115.715685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8260 2.2312 -0.3265 2.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7633 -144.2664 -127.7207 19.7819 2.2443 3.2793

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