GENERAL INFO

Title: 000237111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N5O2
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: -814.365571741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7698 0.0853 -2.0584 3.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8426 -100.6493 -113.5248 3.0946 -5.4304 -4.1871

JOB |

Energies

Energy Value Units
SCF Done: -814.365584532 Eh
Zero-point correction 0.277321 Eh
Thermal correction to Energy 0.294800 Eh
Thermal correction to Enthalpy 0.295744 Eh
Thermal correction to Gibbs Free Energy 0.231384 Eh
Sum of electronic and zero-point Energies -814.088264 Eh
Sum of electronic and thermal Energies -814.070785 Eh
Sum of electronic and thermal Enthalpies -814.069840 Eh
Sum of electronic and thermal Free Energies -814.134200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7532 -0.0657 -2.0805 3.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1215 -106.1038 -106.1732 -7.3909 -6.5280 -4.8779

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