GENERAL INFO

Title: 000096255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 6 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -750.792371731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0127 0.0094 0.0892 5.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6430 -88.5964 -86.0595 2.1158 0.1298 -0.0450

JOB |

Energies

Energy Value Units
SCF Done: -750.792371351 Eh
Zero-point correction 0.189341 Eh
Thermal correction to Energy 0.203969 Eh
Thermal correction to Enthalpy 0.204913 Eh
Thermal correction to Gibbs Free Energy 0.147987 Eh
Sum of electronic and zero-point Energies -750.603030 Eh
Sum of electronic and thermal Energies -750.588403 Eh
Sum of electronic and thermal Enthalpies -750.587458 Eh
Sum of electronic and thermal Free Energies -750.644384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0134 -0.0020 -0.0153 5.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2670 -88.6032 -86.0639 1.9147 0.0143 0.0826

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