GENERAL INFO

Title: 000273331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N5O6
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: -1421.92388474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8940 -2.2860 0.8522 2.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2976 -204.7531 -173.5054 -30.1893 -5.6658 -15.4504

JOB |

Energies

Energy Value Units
SCF Done: -1421.92397621 Eh
Zero-point correction 0.387117 Eh
Thermal correction to Energy 0.414722 Eh
Thermal correction to Enthalpy 0.415667 Eh
Thermal correction to Gibbs Free Energy 0.324194 Eh
Sum of electronic and zero-point Energies -1421.536859 Eh
Sum of electronic and thermal Energies -1421.509254 Eh
Sum of electronic and thermal Enthalpies -1421.508310 Eh
Sum of electronic and thermal Free Energies -1421.599782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3313 -0.6330 -0.9558 2.5980

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0311 -170.5095 -170.6508 -37.3298 -9.1625 -5.6096

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