GENERAL INFO

Title: 000243958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147309
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: -814.456756492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8840 5.6686 -1.5291 13.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8745 -103.2302 -103.0073 4.3409 -3.8433 -7.7708

JOB |

Energies

Energy Value Units
SCF Done: -814.456754304 Eh
Zero-point correction 0.276655 Eh
Thermal correction to Energy 0.295694 Eh
Thermal correction to Enthalpy 0.296638 Eh
Thermal correction to Gibbs Free Energy 0.227654 Eh
Sum of electronic and zero-point Energies -814.180099 Eh
Sum of electronic and thermal Energies -814.161061 Eh
Sum of electronic and thermal Enthalpies -814.160116 Eh
Sum of electronic and thermal Free Energies -814.229101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1614 -7.0793 -0.9982 13.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6275 -105.3599 -102.5040 8.5787 3.4309 7.8554

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