GENERAL INFO

Title: 000122354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91984
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: -627.016651533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9656 -0.0220 -0.1223 0.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4323 -84.7533 -71.1372 -0.3391 5.5851 -0.2907

JOB |

Energies

Energy Value Units
SCF Done: -627.016649032 Eh
Zero-point correction 0.156407 Eh
Thermal correction to Energy 0.167918 Eh
Thermal correction to Enthalpy 0.168862 Eh
Thermal correction to Gibbs Free Energy 0.117260 Eh
Sum of electronic and zero-point Energies -626.860242 Eh
Sum of electronic and thermal Energies -626.848731 Eh
Sum of electronic and thermal Enthalpies -626.847787 Eh
Sum of electronic and thermal Free Energies -626.899389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9643 -0.0190 -0.1329 0.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1614 -84.7608 -71.2451 -0.0017 5.2410 0.0217

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