GENERAL INFO

Title: 000151680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 N 3 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: -1040.77184648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7676 -0.9182 2.7248 3.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0273 -142.6424 -129.0078 9.4045 -7.1375 0.7469

JOB |

Energies

Energy Value Units
SCF Done: -1040.77186761 Eh
Zero-point correction 0.214995 Eh
Thermal correction to Energy 0.232531 Eh
Thermal correction to Enthalpy 0.233475 Eh
Thermal correction to Gibbs Free Energy 0.168338 Eh
Sum of electronic and zero-point Energies -1040.556873 Eh
Sum of electronic and thermal Energies -1040.539337 Eh
Sum of electronic and thermal Enthalpies -1040.538392 Eh
Sum of electronic and thermal Free Energies -1040.603529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8832 1.1619 -2.5484 3.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1634 -140.2664 -129.4086 -15.4859 5.9240 -1.9123

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