GENERAL INFO

Title: 000072192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 5 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: -850.066325459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4021 -11.2545 0.4647 14.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1729 -101.7117 -101.7494 -21.6776 -7.5827 -3.9384

JOB |

Energies

Energy Value Units
SCF Done: -850.066324878 Eh
Zero-point correction 0.239001 Eh
Thermal correction to Energy 0.255553 Eh
Thermal correction to Enthalpy 0.256498 Eh
Thermal correction to Gibbs Free Energy 0.193112 Eh
Sum of electronic and zero-point Energies -849.827324 Eh
Sum of electronic and thermal Energies -849.810772 Eh
Sum of electronic and thermal Enthalpies -849.809827 Eh
Sum of electronic and thermal Free Energies -849.873213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2394 11.1784 2.2232 14.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3481 -101.8074 -103.4072 21.6587 12.6137 -3.5077

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