GENERAL INFO

Title: 000095898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 5 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: -1035.86949146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9356 -4.3790 -0.0006 4.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2046 -113.8645 -121.1366 -7.3501 -0.0064 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1035.86949126 Eh
Zero-point correction 0.206411 Eh
Thermal correction to Energy 0.223882 Eh
Thermal correction to Enthalpy 0.224827 Eh
Thermal correction to Gibbs Free Energy 0.158144 Eh
Sum of electronic and zero-point Energies -1035.663080 Eh
Sum of electronic and thermal Energies -1035.645609 Eh
Sum of electronic and thermal Enthalpies -1035.644665 Eh
Sum of electronic and thermal Free Energies -1035.711347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9414 -4.3778 0.0006 4.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1734 -113.7385 -121.1366 7.5269 -0.0064 0.0000

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