GENERAL INFO

Title: 000003124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 5 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: -621.552050784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3920 7.9583 -1.6098 8.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2281 -79.2360 -78.0939 15.2931 -3.4520 -2.4530

JOB |

Energies

Energy Value Units
SCF Done: -621.552012192 Eh
Zero-point correction 0.191598 Eh
Thermal correction to Energy 0.203733 Eh
Thermal correction to Enthalpy 0.204677 Eh
Thermal correction to Gibbs Free Energy 0.154107 Eh
Sum of electronic and zero-point Energies -621.360414 Eh
Sum of electronic and thermal Energies -621.348280 Eh
Sum of electronic and thermal Enthalpies -621.347335 Eh
Sum of electronic and thermal Free Energies -621.397905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1169 -8.1119 1.1699 8.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4776 -81.1461 -78.2170 -15.2346 3.2379 -2.6302

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