GENERAL INFO

Title: 000079450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -455.612232513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5747 -2.6862 1.1128 6.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4703 -62.7110 -59.2848 1.2172 -2.3255 2.8064

JOB |

Energies

Energy Value Units
SCF Done: -455.612253451 Eh
Zero-point correction 0.135453 Eh
Thermal correction to Energy 0.146863 Eh
Thermal correction to Enthalpy 0.147807 Eh
Thermal correction to Gibbs Free Energy 0.097209 Eh
Sum of electronic and zero-point Energies -455.476801 Eh
Sum of electronic and thermal Energies -455.465391 Eh
Sum of electronic and thermal Enthalpies -455.464446 Eh
Sum of electronic and thermal Free Energies -455.515045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2506 -3.4582 0.0278 6.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3383 -65.5119 -57.8000 -3.6328 -0.0310 -0.0368

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