GENERAL INFO

Title: 000101100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -795.538738019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5216 -4.5462 -1.1913 4.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8765 -77.3591 -89.9023 -3.0628 -4.8129 -2.1988

JOB |

Energies

Energy Value Units
SCF Done: -795.538701322 Eh
Zero-point correction 0.185041 Eh
Thermal correction to Energy 0.199658 Eh
Thermal correction to Enthalpy 0.200602 Eh
Thermal correction to Gibbs Free Energy 0.142502 Eh
Sum of electronic and zero-point Energies -795.353661 Eh
Sum of electronic and thermal Energies -795.339043 Eh
Sum of electronic and thermal Enthalpies -795.338099 Eh
Sum of electronic and thermal Free Energies -795.396200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1198 4.7038 1.0123 4.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2516 -77.1705 -89.9756 2.9340 4.6707 -2.3127

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