GENERAL INFO

Title: 000021208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -546.815382949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1656 -2.5481 0.0005 8.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9175 -52.5813 -67.8621 -4.1785 0.0063 -0.0097

JOB |

Energies

Energy Value Units
SCF Done: -546.815382708 Eh
Zero-point correction 0.133739 Eh
Thermal correction to Energy 0.143286 Eh
Thermal correction to Enthalpy 0.144230 Eh
Thermal correction to Gibbs Free Energy 0.099291 Eh
Sum of electronic and zero-point Energies -546.681644 Eh
Sum of electronic and thermal Energies -546.672097 Eh
Sum of electronic and thermal Enthalpies -546.671153 Eh
Sum of electronic and thermal Free Energies -546.716091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1684 2.5389 0.0020 8.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7973 -52.7417 -67.8621 -4.4222 -0.0057 0.0078

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