GENERAL INFO

Title: 000035284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 4 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: -680.432387838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1565 -6.2679 4.2293 11.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3211 -80.8035 -84.8195 14.7712 -10.7801 2.1132

JOB |

Energies

Energy Value Units
SCF Done: -680.432370503 Eh
Zero-point correction 0.191049 Eh
Thermal correction to Energy 0.203975 Eh
Thermal correction to Enthalpy 0.204919 Eh
Thermal correction to Gibbs Free Energy 0.149208 Eh
Sum of electronic and zero-point Energies -680.241321 Eh
Sum of electronic and thermal Energies -680.228395 Eh
Sum of electronic and thermal Enthalpies -680.227451 Eh
Sum of electronic and thermal Free Energies -680.283163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3197 5.9688 -1.1042 11.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5076 -79.1126 -81.6491 10.8099 -4.0237 -0.8163

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