GENERAL INFO

Title: 000088426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -679.315093574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0374 -1.8110 2.0542 7.5515

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5377 -79.0992 -84.0024 13.7586 -8.9496 -0.1702

JOB |

Energies

Energy Value Units
SCF Done: -679.315076770 Eh
Zero-point correction 0.180113 Eh
Thermal correction to Energy 0.193638 Eh
Thermal correction to Enthalpy 0.194583 Eh
Thermal correction to Gibbs Free Energy 0.138361 Eh
Sum of electronic and zero-point Energies -679.134963 Eh
Sum of electronic and thermal Energies -679.121438 Eh
Sum of electronic and thermal Enthalpies -679.120494 Eh
Sum of electronic and thermal Free Energies -679.176715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0876 2.6056 0.0009 7.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1235 -79.8091 -82.5577 -16.4232 0.0112 -0.0192

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