GENERAL INFO

Title: 000090178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 3 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: -662.347250976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0370 1.2157 -0.4567 6.1752

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9175 -84.5672 -74.9741 -13.0696 -0.3189 -2.1996

JOB |

Energies

Energy Value Units
SCF Done: -662.347231702 Eh
Zero-point correction 0.186438 Eh
Thermal correction to Energy 0.199607 Eh
Thermal correction to Enthalpy 0.200551 Eh
Thermal correction to Gibbs Free Energy 0.145728 Eh
Sum of electronic and zero-point Energies -662.160793 Eh
Sum of electronic and thermal Energies -662.147624 Eh
Sum of electronic and thermal Enthalpies -662.146680 Eh
Sum of electronic and thermal Free Energies -662.201503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0260 1.3150 0.3004 6.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1799 -85.0790 -75.1334 13.6223 -0.6097 2.6541

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