GENERAL INFO

Title: 000104333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 4 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -642.899306890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4722 -2.3708 -3.5980 6.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.6863 -71.8224 -74.2432 -3.9679 -3.1838 -2.2227

JOB |

Energies

Energy Value Units
SCF Done: -642.899265429 Eh
Zero-point correction 0.207557 Eh
Thermal correction to Energy 0.222473 Eh
Thermal correction to Enthalpy 0.223417 Eh
Thermal correction to Gibbs Free Energy 0.162556 Eh
Sum of electronic and zero-point Energies -642.691709 Eh
Sum of electronic and thermal Energies -642.676792 Eh
Sum of electronic and thermal Enthalpies -642.675848 Eh
Sum of electronic and thermal Free Energies -642.736709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7468 -4.8352 1.3840 5.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1821 -75.6025 -70.1606 1.4785 2.3986 -0.5369

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