GENERAL INFO

Title: 000180731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -620.359344086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0207 2.7112 0.0125 6.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8204 -79.8857 -77.0749 -4.2964 0.0066 -0.0091

JOB |

Energies

Energy Value Units
SCF Done: -620.359344428 Eh
Zero-point correction 0.168128 Eh
Thermal correction to Energy 0.179716 Eh
Thermal correction to Enthalpy 0.180660 Eh
Thermal correction to Gibbs Free Energy 0.130868 Eh
Sum of electronic and zero-point Energies -620.191217 Eh
Sum of electronic and thermal Energies -620.179628 Eh
Sum of electronic and thermal Enthalpies -620.178684 Eh
Sum of electronic and thermal Free Energies -620.228476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9124 2.9400 0.0001 6.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0022 -80.3625 -77.0748 4.1106 0.0005 -0.0001

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