GENERAL INFO

Title: 000021856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 6 O 3
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: -903.276055486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4204 4.6625 -0.0150 6.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5480 -71.8042 -103.1641 1.8000 -0.0779 0.0594

JOB |

Energies

Energy Value Units
SCF Done: -903.276044473 Eh
Zero-point correction 0.221985 Eh
Thermal correction to Energy 0.241113 Eh
Thermal correction to Enthalpy 0.242057 Eh
Thermal correction to Gibbs Free Energy 0.169852 Eh
Sum of electronic and zero-point Energies -903.054059 Eh
Sum of electronic and thermal Energies -903.034932 Eh
Sum of electronic and thermal Enthalpies -903.033988 Eh
Sum of electronic and thermal Free Energies -903.106192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2590 -4.8102 0.0150 6.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2739 -71.4376 -103.1638 -0.5321 0.0816 0.0551

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