GENERAL INFO

Title: 000147859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80586
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: -702.997184489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4336 1.2259 0.1787 5.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0603 -78.1309 -79.2409 5.8327 -4.4094 0.2604

JOB |

Energies

Energy Value Units
SCF Done: -702.997163557 Eh
Zero-point correction 0.168867 Eh
Thermal correction to Energy 0.181411 Eh
Thermal correction to Enthalpy 0.182355 Eh
Thermal correction to Gibbs Free Energy 0.128130 Eh
Sum of electronic and zero-point Energies -702.828296 Eh
Sum of electronic and thermal Energies -702.815753 Eh
Sum of electronic and thermal Enthalpies -702.814809 Eh
Sum of electronic and thermal Free Energies -702.869034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4335 1.2215 0.2051 5.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8956 -78.0972 -78.9596 -5.1631 -4.0811 0.1065

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