GENERAL INFO

Title: 000068944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42947
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: -662.353834152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1246 3.7237 2.7740 6.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1453 -85.6764 -77.5339 -1.4805 6.2794 3.0168

JOB |

Energies

Energy Value Units
SCF Done: -662.353821381 Eh
Zero-point correction 0.185998 Eh
Thermal correction to Energy 0.199424 Eh
Thermal correction to Enthalpy 0.200368 Eh
Thermal correction to Gibbs Free Energy 0.144409 Eh
Sum of electronic and zero-point Energies -662.167823 Eh
Sum of electronic and thermal Energies -662.154397 Eh
Sum of electronic and thermal Enthalpies -662.153453 Eh
Sum of electronic and thermal Free Energies -662.209413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1995 3.7080 2.6811 6.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4591 -85.4719 -77.7836 -2.1283 5.8513 3.0425

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