GENERAL INFO

Title: 000101475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 5 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: -811.819411076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1652 12.1777 -0.0026 12.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0570 -98.0388 -109.1192 -21.3106 0.0141 0.0080

JOB |

Energies

Energy Value Units
SCF Done: -811.819414138 Eh
Zero-point correction 0.218327 Eh
Thermal correction to Energy 0.232869 Eh
Thermal correction to Enthalpy 0.233813 Eh
Thermal correction to Gibbs Free Energy 0.175629 Eh
Sum of electronic and zero-point Energies -811.601087 Eh
Sum of electronic and thermal Energies -811.586545 Eh
Sum of electronic and thermal Enthalpies -811.585601 Eh
Sum of electronic and thermal Free Energies -811.643785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3125 -12.1628 0.0026 12.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8123 -99.6753 -109.1192 19.7956 -0.0135 0.0104

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