GENERAL INFO

Title: 000215493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N6O4
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: -1134.19498518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1307 1.9493 2.1480 3.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6889 -121.1997 -144.1552 5.8795 3.3305 -5.6661

JOB |

Energies

Energy Value Units
SCF Done: -1134.19497888 Eh
Zero-point correction 0.321110 Eh
Thermal correction to Energy 0.342982 Eh
Thermal correction to Enthalpy 0.343926 Eh
Thermal correction to Gibbs Free Energy 0.268138 Eh
Sum of electronic and zero-point Energies -1133.873869 Eh
Sum of electronic and thermal Energies -1133.851997 Eh
Sum of electronic and thermal Enthalpies -1133.851053 Eh
Sum of electronic and thermal Free Energies -1133.926841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1246 1.9585 -2.1460 3.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6515 -121.6267 -144.0093 -5.4699 2.9373 6.1127

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