GENERAL INFO

Title: 000068365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 4 O 4
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: -1136.55566971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0005 0.2337 0.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6617 -126.8634 -135.5604 -2.2049 -0.0024 -0.0099

JOB |

Energies

Energy Value Units
SCF Done: -1136.55566649 Eh
Zero-point correction 0.280221 Eh
Thermal correction to Energy 0.301255 Eh
Thermal correction to Enthalpy 0.302199 Eh
Thermal correction to Gibbs Free Energy 0.227030 Eh
Sum of electronic and zero-point Energies -1136.275446 Eh
Sum of electronic and thermal Energies -1136.254412 Eh
Sum of electronic and thermal Enthalpies -1136.253468 Eh
Sum of electronic and thermal Free Energies -1136.328636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0005 0.2336 0.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7086 -126.8168 -135.6912 -2.3403 0.0022 -0.0129

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