GENERAL INFO

Title: 000173641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107551
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: -493.890536945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8537 0.1138 -0.5299 4.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9134 -54.7389 -59.1472 7.5325 3.5402 -0.2778

JOB |

Energies

Energy Value Units
SCF Done: -493.890530772 Eh
Zero-point correction 0.158644 Eh
Thermal correction to Energy 0.169327 Eh
Thermal correction to Enthalpy 0.170271 Eh
Thermal correction to Gibbs Free Energy 0.121717 Eh
Sum of electronic and zero-point Energies -493.731887 Eh
Sum of electronic and thermal Energies -493.721204 Eh
Sum of electronic and thermal Enthalpies -493.720260 Eh
Sum of electronic and thermal Free Energies -493.768814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8400 -0.5503 -0.3532 4.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1066 -58.3744 -56.2761 8.1351 -3.9870 -1.8133

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