GENERAL INFO

Title: 000094146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 2 O 5
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: -639.751170253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1433 -0.0764 0.2976 3.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5437 -67.0637 -65.2448 -8.1529 2.9176 -3.3879

JOB |

Energies

Energy Value Units
SCF Done: -639.751145272 Eh
Zero-point correction 0.094607 Eh
Thermal correction to Energy 0.104644 Eh
Thermal correction to Enthalpy 0.105588 Eh
Thermal correction to Gibbs Free Energy 0.058630 Eh
Sum of electronic and zero-point Energies -639.656538 Eh
Sum of electronic and thermal Energies -639.646501 Eh
Sum of electronic and thermal Enthalpies -639.645557 Eh
Sum of electronic and thermal Free Energies -639.692516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1355 -0.1162 0.3614 3.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0528 -66.3703 -65.7654 -8.3443 2.3129 -3.6971

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