GENERAL INFO

Title: 000235507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137281
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: -455.618363762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1175 -1.4692 2.4170 2.8309

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2065 -53.7229 -58.5701 -4.8500 9.4964 -5.3323

JOB |

Energies

Energy Value Units
SCF Done: -455.618344046 Eh
Zero-point correction 0.138972 Eh
Thermal correction to Energy 0.147864 Eh
Thermal correction to Enthalpy 0.148808 Eh
Thermal correction to Gibbs Free Energy 0.104428 Eh
Sum of electronic and zero-point Energies -455.479372 Eh
Sum of electronic and thermal Energies -455.470481 Eh
Sum of electronic and thermal Enthalpies -455.469536 Eh
Sum of electronic and thermal Free Energies -455.513916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0427 -2.2920 1.6612 2.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0006 -51.3035 -62.6020 -7.8649 6.2330 -1.1269

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