GENERAL INFO

Title: 000078015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 4
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: -413.820023606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7312 0.9298 -0.2189 1.2030

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1434 -45.2988 -58.2142 0.2164 1.3331 -1.3093

JOB |

Energies

Energy Value Units
SCF Done: -413.820019382 Eh
Zero-point correction 0.136017 Eh
Thermal correction to Energy 0.144910 Eh
Thermal correction to Enthalpy 0.145854 Eh
Thermal correction to Gibbs Free Energy 0.103280 Eh
Sum of electronic and zero-point Energies -413.684002 Eh
Sum of electronic and thermal Energies -413.675110 Eh
Sum of electronic and thermal Enthalpies -413.674165 Eh
Sum of electronic and thermal Free Energies -413.716739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7376 -0.9288 0.2008 1.2030

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2015 -45.1955 -58.2397 -0.2724 -1.3541 -1.1132

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