GENERAL INFO

Title: 000000632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 1 O 4
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: -627.032299959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2023 1.6161 0.8211 2.1752

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9321 -61.4197 -73.2332 -4.0297 -1.0438 -2.6222

JOB |

Energies

Energy Value Units
SCF Done: -627.032275288 Eh
Zero-point correction 0.158475 Eh
Thermal correction to Energy 0.169899 Eh
Thermal correction to Enthalpy 0.170844 Eh
Thermal correction to Gibbs Free Energy 0.119395 Eh
Sum of electronic and zero-point Energies -626.873801 Eh
Sum of electronic and thermal Energies -626.862376 Eh
Sum of electronic and thermal Enthalpies -626.861432 Eh
Sum of electronic and thermal Free Energies -626.912880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0521 1.3729 -1.3184 2.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5816 -60.7840 -73.7247 2.9282 -2.2651 -1.2075

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