GENERAL INFO

Title: 000100599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 3 O 1
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: -509.805166003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1732 6.3153 0.0014 7.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3528 -64.3950 -69.2294 2.3192 -0.0037 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -509.805163276 Eh
Zero-point correction 0.136228 Eh
Thermal correction to Energy 0.144788 Eh
Thermal correction to Enthalpy 0.145732 Eh
Thermal correction to Gibbs Free Energy 0.103010 Eh
Sum of electronic and zero-point Energies -509.668935 Eh
Sum of electronic and thermal Energies -509.660375 Eh
Sum of electronic and thermal Enthalpies -509.659431 Eh
Sum of electronic and thermal Free Energies -509.702153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0777 -6.3624 0.0014 7.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7353 -64.9152 -69.2293 2.4974 0.0037 -0.0011

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