GENERAL INFO

Title: 000021327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -702.997183754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4325 -1.2259 -0.1754 5.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0797 -78.1172 -79.2359 -5.7986 4.4093 0.2362

JOB |

Energies

Energy Value Units
SCF Done: -702.997163030 Eh
Zero-point correction 0.168865 Eh
Thermal correction to Energy 0.181411 Eh
Thermal correction to Enthalpy 0.182355 Eh
Thermal correction to Gibbs Free Energy 0.128113 Eh
Sum of electronic and zero-point Energies -702.828298 Eh
Sum of electronic and thermal Energies -702.815752 Eh
Sum of electronic and thermal Enthalpies -702.814808 Eh
Sum of electronic and thermal Free Energies -702.869051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4330 1.2196 0.2002 5.5718

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9082 -78.0928 -78.9536 -5.1630 -4.0738 0.1211

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