GENERAL INFO

Title: 000078643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 5
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: -660.550611516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -2.0286 0.0104 2.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6217 -72.5088 -95.8568 0.0011 -0.0198 0.0752

JOB |

Energies

Energy Value Units
SCF Done: -660.550611502 Eh
Zero-point correction 0.202197 Eh
Thermal correction to Energy 0.215130 Eh
Thermal correction to Enthalpy 0.216074 Eh
Thermal correction to Gibbs Free Energy 0.163027 Eh
Sum of electronic and zero-point Energies -660.348414 Eh
Sum of electronic and thermal Energies -660.335481 Eh
Sum of electronic and thermal Enthalpies -660.334537 Eh
Sum of electronic and thermal Free Energies -660.387584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 2.0286 -0.0146 2.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6217 -72.4146 -95.8569 0.0011 0.0208 0.0205

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