GENERAL INFO

Title: 000125543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65933
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: -831.598320972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8805 4.5240 0.3708 4.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1808 -95.0391 -104.5994 -23.2992 -2.2395 1.0652

JOB |

Energies

Energy Value Units
SCF Done: -831.598334227 Eh
Zero-point correction 0.206168 Eh
Thermal correction to Energy 0.220856 Eh
Thermal correction to Enthalpy 0.221800 Eh
Thermal correction to Gibbs Free Energy 0.163879 Eh
Sum of electronic and zero-point Energies -831.392166 Eh
Sum of electronic and thermal Energies -831.377479 Eh
Sum of electronic and thermal Enthalpies -831.376534 Eh
Sum of electronic and thermal Free Energies -831.434455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7956 4.5640 0.2939 4.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8626 -96.2616 -104.5977 -23.2539 -1.7906 1.0752

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