GENERAL INFO

Title: 000081829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2 O 1
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: -454.478451502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3443 4.3707 0.4331 4.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4011 -50.4279 -61.1480 11.3155 -0.7005 2.2181

JOB |

Energies

Energy Value Units
SCF Done: -454.478454565 Eh
Zero-point correction 0.120072 Eh
Thermal correction to Energy 0.127410 Eh
Thermal correction to Enthalpy 0.128354 Eh
Thermal correction to Gibbs Free Energy 0.088290 Eh
Sum of electronic and zero-point Energies -454.358383 Eh
Sum of electronic and thermal Energies -454.351044 Eh
Sum of electronic and thermal Enthalpies -454.350100 Eh
Sum of electronic and thermal Free Energies -454.390164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3131 4.3890 0.4163 4.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0291 -50.8083 -61.1838 11.1957 -0.8594 1.9065

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