GENERAL INFO

Title: 000099619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 5 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: -774.026071165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6565 1.6752 -1.2490 4.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8611 -95.6305 -95.8874 -3.2078 5.7229 0.6726

JOB |

Energies

Energy Value Units
SCF Done: -774.026090589 Eh
Zero-point correction 0.228652 Eh
Thermal correction to Energy 0.244564 Eh
Thermal correction to Enthalpy 0.245508 Eh
Thermal correction to Gibbs Free Energy 0.185242 Eh
Sum of electronic and zero-point Energies -773.797439 Eh
Sum of electronic and thermal Energies -773.781526 Eh
Sum of electronic and thermal Enthalpies -773.780582 Eh
Sum of electronic and thermal Free Energies -773.840849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6173 -1.8297 -1.1425 4.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2640 -95.3077 -96.0965 -3.5241 -5.4709 -0.5249

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