GENERAL INFO

Title: 000253777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N5O3
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: -885.936605432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3726 0.8095 2.1812 2.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2224 -98.3896 -108.7468 -14.6614 -3.5539 1.5020

JOB |

Energies

Energy Value Units
SCF Done: -885.936587537 Eh
Zero-point correction 0.216377 Eh
Thermal correction to Energy 0.231608 Eh
Thermal correction to Enthalpy 0.232552 Eh
Thermal correction to Gibbs Free Energy 0.172420 Eh
Sum of electronic and zero-point Energies -885.720211 Eh
Sum of electronic and thermal Energies -885.704980 Eh
Sum of electronic and thermal Enthalpies -885.704036 Eh
Sum of electronic and thermal Free Energies -885.764167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3728 -0.0732 2.3249 2.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2624 -101.1743 -106.2969 -12.3010 -8.4597 4.5595

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