GENERAL INFO

Title: 000035253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 4 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: -719.676046738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8606 0.3136 0.0509 2.8782

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2381 -79.3084 -96.8745 -4.5856 -0.1737 0.7739

JOB |

Energies

Energy Value Units
SCF Done: -719.676059661 Eh
Zero-point correction 0.218087 Eh
Thermal correction to Energy 0.232554 Eh
Thermal correction to Enthalpy 0.233498 Eh
Thermal correction to Gibbs Free Energy 0.175429 Eh
Sum of electronic and zero-point Energies -719.457972 Eh
Sum of electronic and thermal Energies -719.443506 Eh
Sum of electronic and thermal Enthalpies -719.442562 Eh
Sum of electronic and thermal Free Energies -719.500631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8675 -0.2482 0.0078 2.8782

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1056 -79.0458 -96.9093 4.0687 0.0031 -0.0066

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