GENERAL INFO

Title: 000095705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 2 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: -607.235131356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9345 0.0075 -0.1482 0.9462

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6421 -80.8665 -69.8043 0.0408 -4.6942 -0.1283

JOB |

Energies

Energy Value Units
SCF Done: -607.235178883 Eh
Zero-point correction 0.171617 Eh
Thermal correction to Energy 0.183409 Eh
Thermal correction to Enthalpy 0.184354 Eh
Thermal correction to Gibbs Free Energy 0.133690 Eh
Sum of electronic and zero-point Energies -607.063562 Eh
Sum of electronic and thermal Energies -607.051770 Eh
Sum of electronic and thermal Enthalpies -607.050825 Eh
Sum of electronic and thermal Free Energies -607.101489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9367 -0.0002 0.1361 0.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8995 -80.8683 -67.6502 -0.0019 2.2178 -0.0172

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