GENERAL INFO

Title: 000271082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O
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: -455.605502112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4497 1.1830 -0.1036 1.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7606 -57.6317 -61.2767 3.5311 -0.0582 -0.1287

JOB |

Energies

Energy Value Units
SCF Done: -455.605495780 Eh
Zero-point correction 0.139417 Eh
Thermal correction to Energy 0.148171 Eh
Thermal correction to Enthalpy 0.149116 Eh
Thermal correction to Gibbs Free Energy 0.105312 Eh
Sum of electronic and zero-point Energies -455.466079 Eh
Sum of electronic and thermal Energies -455.457324 Eh
Sum of electronic and thermal Enthalpies -455.456380 Eh
Sum of electronic and thermal Free Energies -455.500184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4407 -1.1986 0.0015 1.8741

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3540 -57.6788 -61.2793 -3.2942 0.0023 -0.0058

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