GENERAL INFO

Title: 000094196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 O 7
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: -985.070069598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5969 -1.3576 -3.2385 3.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8702 -103.6341 -105.0610 9.8278 9.1406 9.2002

JOB |

Energies

Energy Value Units
SCF Done: -985.070044666 Eh
Zero-point correction 0.222735 Eh
Thermal correction to Energy 0.239310 Eh
Thermal correction to Enthalpy 0.240254 Eh
Thermal correction to Gibbs Free Energy 0.178466 Eh
Sum of electronic and zero-point Energies -984.847310 Eh
Sum of electronic and thermal Energies -984.830735 Eh
Sum of electronic and thermal Enthalpies -984.829791 Eh
Sum of electronic and thermal Free Energies -984.891579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3401 1.2111 3.3322 3.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5136 -102.9935 -103.5002 -6.5907 -7.6548 10.2528

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