GENERAL INFO

Title: 000132678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 O 5
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: -894.734627112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8319 2.0270 2.4777 9.3941

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9321 -101.1157 -106.3915 -3.2811 -2.3486 -0.0225

JOB |

Energies

Energy Value Units
SCF Done: -894.734633102 Eh
Zero-point correction 0.231620 Eh
Thermal correction to Energy 0.250222 Eh
Thermal correction to Enthalpy 0.251166 Eh
Thermal correction to Gibbs Free Energy 0.181488 Eh
Sum of electronic and zero-point Energies -894.503014 Eh
Sum of electronic and thermal Energies -894.484411 Eh
Sum of electronic and thermal Enthalpies -894.483467 Eh
Sum of electronic and thermal Free Energies -894.553145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8304 2.0839 2.4348 9.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9791 -101.3392 -106.2327 -3.3912 -2.1071 -0.3428

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