GENERAL INFO

Title: 000050977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -758.597181866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3765 2.6815 -2.5625 3.7281

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8968 -90.9223 -88.8641 7.5152 1.8899 7.1760

JOB |

Energies

Energy Value Units
SCF Done: -758.597183145 Eh
Zero-point correction 0.197214 Eh
Thermal correction to Energy 0.213642 Eh
Thermal correction to Enthalpy 0.214586 Eh
Thermal correction to Gibbs Free Energy 0.148780 Eh
Sum of electronic and zero-point Energies -758.399969 Eh
Sum of electronic and thermal Energies -758.383541 Eh
Sum of electronic and thermal Enthalpies -758.382597 Eh
Sum of electronic and thermal Free Energies -758.448403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2518 -3.1880 -1.4721 3.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0675 -89.7577 -84.1733 13.0875 -2.7913 -5.0022

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