GENERAL INFO

Title: 000003845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 1 O 3
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: -664.894872618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1767 -7.0474 0.0014 7.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7644 -83.0799 -82.8003 5.8631 -0.0009 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -664.894858895 Eh
Zero-point correction 0.151287 Eh
Thermal correction to Energy 0.162148 Eh
Thermal correction to Enthalpy 0.163092 Eh
Thermal correction to Gibbs Free Energy 0.114313 Eh
Sum of electronic and zero-point Energies -664.743572 Eh
Sum of electronic and thermal Energies -664.732711 Eh
Sum of electronic and thermal Enthalpies -664.731767 Eh
Sum of electronic and thermal Free Energies -664.780545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1542 -7.0480 -0.0001 7.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2696 -83.9796 -82.7996 -4.6338 0.0011 -0.0001

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