GENERAL INFO

Title: 000174604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -455.037260445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8993 4.8095 -0.3224 11.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5467 -66.0938 -66.1256 18.5738 -2.3605 4.0903

JOB |

Energies

Energy Value Units
SCF Done: -455.037256684 Eh
Zero-point correction 0.124847 Eh
Thermal correction to Energy 0.133601 Eh
Thermal correction to Enthalpy 0.134546 Eh
Thermal correction to Gibbs Free Energy 0.089834 Eh
Sum of electronic and zero-point Energies -454.912409 Eh
Sum of electronic and thermal Energies -454.903655 Eh
Sum of electronic and thermal Enthalpies -454.902711 Eh
Sum of electronic and thermal Free Energies -454.947423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2418 -1.7047 -0.5160 11.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6522 -58.4564 -67.0604 -5.9129 0.5986 -0.7773

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