GENERAL INFO

Title: 000245202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N4O2
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: -602.187939832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9589 -6.3957 -1.2946 8.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8805 -79.2074 -70.1983 24.3589 7.0279 -0.7121

JOB |

Energies

Energy Value Units
SCF Done: -602.187927949 Eh
Zero-point correction 0.150252 Eh
Thermal correction to Energy 0.161534 Eh
Thermal correction to Enthalpy 0.162478 Eh
Thermal correction to Gibbs Free Energy 0.112708 Eh
Sum of electronic and zero-point Energies -602.037676 Eh
Sum of electronic and thermal Energies -602.026394 Eh
Sum of electronic and thermal Enthalpies -602.025450 Eh
Sum of electronic and thermal Free Energies -602.075220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1824 5.1466 0.1174 8.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2385 -68.8089 -70.4265 30.2356 3.5577 -0.6676

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