GENERAL INFO

Title: 000095913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 4 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: -831.567076035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4538 -1.3943 0.0004 8.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4665 -95.1650 -107.8377 -3.2121 0.0007 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -831.567076668 Eh
Zero-point correction 0.205186 Eh
Thermal correction to Energy 0.220029 Eh
Thermal correction to Enthalpy 0.220973 Eh
Thermal correction to Gibbs Free Energy 0.160984 Eh
Sum of electronic and zero-point Energies -831.361891 Eh
Sum of electronic and thermal Energies -831.347048 Eh
Sum of electronic and thermal Enthalpies -831.346104 Eh
Sum of electronic and thermal Free Energies -831.406093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4563 -1.3785 0.0004 8.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1579 -95.1452 -107.8377 -3.0143 0.0009 -0.0007

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