GENERAL INFO

Title: 000253167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O2
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: -812.077068634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7266 1.8505 -1.1032 2.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8250 -100.4059 -103.0478 4.5357 3.5994 0.4431

JOB |

Energies

Energy Value Units
SCF Done: -812.077049876 Eh
Zero-point correction 0.234556 Eh
Thermal correction to Energy 0.250499 Eh
Thermal correction to Enthalpy 0.251444 Eh
Thermal correction to Gibbs Free Energy 0.187408 Eh
Sum of electronic and zero-point Energies -811.842494 Eh
Sum of electronic and thermal Energies -811.826550 Eh
Sum of electronic and thermal Enthalpies -811.825606 Eh
Sum of electronic and thermal Free Energies -811.889642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6835 1.5208 1.5455 2.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9075 -100.6174 -103.1646 -5.3608 2.1444 0.1838

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