GENERAL INFO

Title: 000100417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 5 O 4
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: -1039.68789646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9433 -2.9649 -1.1433 3.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3708 -124.0734 -123.2806 5.8897 -1.1071 6.8811

JOB |

Energies

Energy Value Units
SCF Done: -1039.68793268 Eh
Zero-point correction 0.279029 Eh
Thermal correction to Energy 0.297555 Eh
Thermal correction to Enthalpy 0.298500 Eh
Thermal correction to Gibbs Free Energy 0.231274 Eh
Sum of electronic and zero-point Energies -1039.408904 Eh
Sum of electronic and thermal Energies -1039.390377 Eh
Sum of electronic and thermal Enthalpies -1039.389433 Eh
Sum of electronic and thermal Free Energies -1039.456659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5680 3.1520 -0.8552 3.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0241 -124.9644 -124.4517 6.5326 0.7570 -7.1781

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