GENERAL INFO

Title: 000058704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38179
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: -703.146211419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2627 5.8214 -2.9593 6.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1263 -87.3545 -85.7479 -3.4184 -3.9357 0.6922

JOB |

Energies

Energy Value Units
SCF Done: -703.146196023 Eh
Zero-point correction 0.170655 Eh
Thermal correction to Energy 0.183097 Eh
Thermal correction to Enthalpy 0.184041 Eh
Thermal correction to Gibbs Free Energy 0.132519 Eh
Sum of electronic and zero-point Energies -702.975541 Eh
Sum of electronic and thermal Energies -702.963099 Eh
Sum of electronic and thermal Enthalpies -702.962155 Eh
Sum of electronic and thermal Free Energies -703.013677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3820 -5.8757 -2.8366 6.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3664 -87.1728 -85.5921 -4.4852 4.1004 -0.6711

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