GENERAL INFO

Title: 000149209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 5 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: -733.337466944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 1.6361 0.0013 1.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1445 -96.5160 -85.6740 -0.0028 -1.8140 -0.0067

JOB |

Energies

Energy Value Units
SCF Done: -733.337464870 Eh
Zero-point correction 0.174257 Eh
Thermal correction to Energy 0.187592 Eh
Thermal correction to Enthalpy 0.188536 Eh
Thermal correction to Gibbs Free Energy 0.132907 Eh
Sum of electronic and zero-point Energies -733.163208 Eh
Sum of electronic and thermal Energies -733.149873 Eh
Sum of electronic and thermal Enthalpies -733.148929 Eh
Sum of electronic and thermal Free Energies -733.204558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 1.6360 0.0008 1.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2603 -96.8593 -85.5584 -0.0016 -2.4013 -0.0030

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