GENERAL INFO

Title: 000170220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -510.966070324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7300 -4.5506 0.3249 4.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6219 -60.1028 -67.8894 -7.2807 0.0646 0.0118

JOB |

Energies

Energy Value Units
SCF Done: -510.966066034 Eh
Zero-point correction 0.158601 Eh
Thermal correction to Energy 0.168358 Eh
Thermal correction to Enthalpy 0.169302 Eh
Thermal correction to Gibbs Free Energy 0.123213 Eh
Sum of electronic and zero-point Energies -510.807465 Eh
Sum of electronic and thermal Energies -510.797708 Eh
Sum of electronic and thermal Enthalpies -510.796764 Eh
Sum of electronic and thermal Free Energies -510.842853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6679 4.5716 0.0277 4.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0799 -59.8825 -67.8597 -6.4511 -0.0372 -0.0790

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