GENERAL INFO

Title: 000269788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O3
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: -607.218176990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3196 3.5741 0.3134 4.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2256 -70.1001 -66.1684 -0.3434 -5.7937 -2.1039

JOB |

Energies

Energy Value Units
SCF Done: -607.218138045 Eh
Zero-point correction 0.172007 Eh
Thermal correction to Energy 0.183933 Eh
Thermal correction to Enthalpy 0.184878 Eh
Thermal correction to Gibbs Free Energy 0.133904 Eh
Sum of electronic and zero-point Energies -607.046131 Eh
Sum of electronic and thermal Energies -607.034205 Eh
Sum of electronic and thermal Enthalpies -607.033261 Eh
Sum of electronic and thermal Free Energies -607.084234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7082 -3.1829 0.1068 4.8881

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6803 -71.5365 -66.9362 -0.0029 5.9311 3.0314

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