GENERAL INFO

Title: 000112794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -704.331092387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3526 -0.5823 2.5625 3.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4515 -77.7264 -84.8554 -5.0167 2.5730 5.5175

JOB |

Energies

Energy Value Units
SCF Done: -704.331109294 Eh
Zero-point correction 0.191195 Eh
Thermal correction to Energy 0.205530 Eh
Thermal correction to Enthalpy 0.206474 Eh
Thermal correction to Gibbs Free Energy 0.148536 Eh
Sum of electronic and zero-point Energies -704.139915 Eh
Sum of electronic and thermal Energies -704.125580 Eh
Sum of electronic and thermal Enthalpies -704.124636 Eh
Sum of electronic and thermal Free Energies -704.182573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3423 0.4227 -2.6028 3.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9650 -77.1259 -85.2987 4.8619 -2.5053 5.3025

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