GENERAL INFO

Title: 000011356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 2 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: -530.773797611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7076 -2.6366 0.1170 6.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2728 -53.9193 -66.6428 -4.2243 0.2143 -0.4657

JOB |

Energies

Energy Value Units
SCF Done: -530.773796327 Eh
Zero-point correction 0.144141 Eh
Thermal correction to Energy 0.154025 Eh
Thermal correction to Enthalpy 0.154969 Eh
Thermal correction to Gibbs Free Energy 0.108741 Eh
Sum of electronic and zero-point Energies -530.629656 Eh
Sum of electronic and thermal Energies -530.619771 Eh
Sum of electronic and thermal Enthalpies -530.618827 Eh
Sum of electronic and thermal Free Energies -530.665055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7142 2.6248 0.0022 6.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1635 -54.0555 -66.6596 -4.3455 -0.0025 0.0032

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