GENERAL INFO

Title: 000046123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 3 O 6
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: -1076.83437971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8908 -1.3691 -0.5660 7.0483

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7599 -126.0127 -122.4234 -2.8956 -1.8280 3.1170

JOB |

Energies

Energy Value Units
SCF Done: -1076.83439631 Eh
Zero-point correction 0.204493 Eh
Thermal correction to Energy 0.223144 Eh
Thermal correction to Enthalpy 0.224088 Eh
Thermal correction to Gibbs Free Energy 0.154081 Eh
Sum of electronic and zero-point Energies -1076.629903 Eh
Sum of electronic and thermal Energies -1076.611252 Eh
Sum of electronic and thermal Enthalpies -1076.610308 Eh
Sum of electronic and thermal Free Energies -1076.680316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9059 -1.1924 -0.7526 7.0484

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0814 -126.2589 -122.2515 -2.3931 -2.0074 3.1197

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