GENERAL INFO

Title: 000162899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -586.110240965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0189 -2.4077 1.0342 3.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6024 -70.5306 -72.7548 -17.8623 -1.1454 -0.0926

JOB |

Energies

Energy Value Units
SCF Done: -586.110216905 Eh
Zero-point correction 0.163210 Eh
Thermal correction to Energy 0.173487 Eh
Thermal correction to Enthalpy 0.174431 Eh
Thermal correction to Gibbs Free Energy 0.126577 Eh
Sum of electronic and zero-point Energies -585.947007 Eh
Sum of electronic and thermal Energies -585.936730 Eh
Sum of electronic and thermal Enthalpies -585.935786 Eh
Sum of electronic and thermal Free Energies -585.983640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1410 2.3027 -1.0273 3.3078

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5396 -72.3076 -72.7455 17.2658 1.1197 -0.1225

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