GENERAL INFO

Title: 000000682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2399
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: -703.102263914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2794 4.9983 -0.2062 7.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4465 -76.5163 -78.6577 -1.5455 -3.6227 -5.8453

JOB |

Energies

Energy Value Units
SCF Done: -703.102264745 Eh
Zero-point correction 0.167976 Eh
Thermal correction to Energy 0.181668 Eh
Thermal correction to Enthalpy 0.182612 Eh
Thermal correction to Gibbs Free Energy 0.125709 Eh
Sum of electronic and zero-point Energies -702.934289 Eh
Sum of electronic and thermal Energies -702.920597 Eh
Sum of electronic and thermal Enthalpies -702.919653 Eh
Sum of electronic and thermal Free Energies -702.976555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5070 -4.7261 -0.4816 7.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4371 -77.2730 -77.9358 -0.9233 4.0916 5.7740

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