GENERAL INFO

Title: 000019066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 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: -589.452330314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4626 0.0725 1.1605 2.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5878 -70.1618 -74.6374 -5.8045 6.9772 -1.8651

JOB |

Energies

Energy Value Units
SCF Done: -589.452322939 Eh
Zero-point correction 0.213120 Eh
Thermal correction to Energy 0.226167 Eh
Thermal correction to Enthalpy 0.227111 Eh
Thermal correction to Gibbs Free Energy 0.170414 Eh
Sum of electronic and zero-point Energies -589.239203 Eh
Sum of electronic and thermal Energies -589.226156 Eh
Sum of electronic and thermal Enthalpies -589.225212 Eh
Sum of electronic and thermal Free Energies -589.281909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4313 -0.3554 -1.1743 2.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2118 -69.2362 -74.9780 7.9642 4.7836 0.3525

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