GENERAL INFO

Title: 000081295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 2 O 2
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: -494.016611435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7614 3.3659 -0.0003 3.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4337 -53.9993 -57.9656 -1.7081 -0.0025 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -494.016593675 Eh
Zero-point correction 0.160717 Eh
Thermal correction to Energy 0.171158 Eh
Thermal correction to Enthalpy 0.172102 Eh
Thermal correction to Gibbs Free Energy 0.125522 Eh
Sum of electronic and zero-point Energies -493.855877 Eh
Sum of electronic and thermal Energies -493.845435 Eh
Sum of electronic and thermal Enthalpies -493.844491 Eh
Sum of electronic and thermal Free Energies -493.891071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6299 3.3931 -0.0001 3.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5615 -54.4526 -57.9655 0.7455 0.0012 -0.0001

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