GENERAL INFO

Title: 000028445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -741.221474888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2470 -2.7262 -0.0006 2.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3420 -96.3111 -86.7707 3.9417 0.0014 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -741.221475069 Eh
Zero-point correction 0.175969 Eh
Thermal correction to Energy 0.189090 Eh
Thermal correction to Enthalpy 0.190034 Eh
Thermal correction to Gibbs Free Energy 0.135222 Eh
Sum of electronic and zero-point Energies -741.045506 Eh
Sum of electronic and thermal Energies -741.032385 Eh
Sum of electronic and thermal Enthalpies -741.031441 Eh
Sum of electronic and thermal Free Energies -741.086254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2502 -2.7259 0.0006 2.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2674 -96.3029 -86.7707 -3.5257 0.0013 0.0011

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