GENERAL INFO

Title: 000282518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191207
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: -1115.97907620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7894 -4.8707 -0.3408 4.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6548 -127.0753 -124.5321 -12.5254 -1.6655 -4.1746

JOB |

Energies

Energy Value Units
SCF Done: -1115.97900662 Eh
Zero-point correction 0.303934 Eh
Thermal correction to Energy 0.324670 Eh
Thermal correction to Enthalpy 0.325615 Eh
Thermal correction to Gibbs Free Energy 0.254050 Eh
Sum of electronic and zero-point Energies -1115.675073 Eh
Sum of electronic and thermal Energies -1115.654336 Eh
Sum of electronic and thermal Enthalpies -1115.653392 Eh
Sum of electronic and thermal Free Energies -1115.724957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4975 -4.5288 1.9250 4.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7429 -120.5524 -128.7494 12.0050 -6.1552 4.4561

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