GENERAL INFO

Title: 000146531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3 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: -622.906348234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1348 -1.6199 -0.1590 2.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0267 -70.4719 -77.9819 9.7262 -2.2745 0.1402

JOB |

Energies

Energy Value Units
SCF Done: -622.906359207 Eh
Zero-point correction 0.141437 Eh
Thermal correction to Energy 0.152642 Eh
Thermal correction to Enthalpy 0.153586 Eh
Thermal correction to Gibbs Free Energy 0.103313 Eh
Sum of electronic and zero-point Energies -622.764922 Eh
Sum of electronic and thermal Energies -622.753718 Eh
Sum of electronic and thermal Enthalpies -622.752773 Eh
Sum of electronic and thermal Free Energies -622.803046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1590 -1.5910 -0.1185 2.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2266 -70.8488 -78.0092 9.5119 -2.5781 0.0058

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