GENERAL INFO

Title: 000006043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 1 O 2
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: -474.370133400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2422 2.8003 0.0003 5.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0299 -47.5190 -59.8005 -5.8107 -0.0004 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -474.370130333 Eh
Zero-point correction 0.107865 Eh
Thermal correction to Energy 0.114906 Eh
Thermal correction to Enthalpy 0.115850 Eh
Thermal correction to Gibbs Free Energy 0.076270 Eh
Sum of electronic and zero-point Energies -474.262266 Eh
Sum of electronic and thermal Energies -474.255224 Eh
Sum of electronic and thermal Enthalpies -474.254280 Eh
Sum of electronic and thermal Free Energies -474.293861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2026 2.8594 0.0003 5.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5026 -47.7687 -59.8006 -6.0060 -0.0005 0.0003

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