GENERAL INFO

Title: 000001066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -624.647274775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8230 -1.0275 -1.5389 2.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3578 -67.4208 -72.7941 10.6112 -5.6803 -3.9341

JOB |

Energies

Energy Value Units
SCF Done: -624.647266269 Eh
Zero-point correction 0.113113 Eh
Thermal correction to Energy 0.123478 Eh
Thermal correction to Enthalpy 0.124422 Eh
Thermal correction to Gibbs Free Energy 0.075783 Eh
Sum of electronic and zero-point Energies -624.534153 Eh
Sum of electronic and thermal Energies -624.523788 Eh
Sum of electronic and thermal Enthalpies -624.522844 Eh
Sum of electronic and thermal Free Energies -624.571484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1629 0.4238 -1.6027 2.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9958 -72.8613 -73.7526 -3.8724 4.8484 0.0394

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