GENERAL INFO

Title: 000061002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -510.964078889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2003 -2.2904 2.6932 4.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6452 -55.8835 -68.9540 -11.0199 8.6812 1.4853

JOB |

Energies

Energy Value Units
SCF Done: -510.964069835 Eh
Zero-point correction 0.157587 Eh
Thermal correction to Energy 0.167980 Eh
Thermal correction to Enthalpy 0.168924 Eh
Thermal correction to Gibbs Free Energy 0.120671 Eh
Sum of electronic and zero-point Energies -510.806483 Eh
Sum of electronic and thermal Energies -510.796090 Eh
Sum of electronic and thermal Enthalpies -510.795146 Eh
Sum of electronic and thermal Free Energies -510.843399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3318 2.0124 -2.8023 4.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0587 -56.5988 -69.5797 9.8744 -8.6809 1.2083

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