GENERAL INFO

Title: 000123071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -605.874778773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9054 -2.8316 1.7073 6.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3464 -68.7147 -72.5041 -9.2152 1.9101 -0.7522

JOB |

Energies

Energy Value Units
SCF Done: -605.874764881 Eh
Zero-point correction 0.147140 Eh
Thermal correction to Energy 0.158633 Eh
Thermal correction to Enthalpy 0.159577 Eh
Thermal correction to Gibbs Free Energy 0.109539 Eh
Sum of electronic and zero-point Energies -605.727625 Eh
Sum of electronic and thermal Energies -605.716132 Eh
Sum of electronic and thermal Enthalpies -605.715188 Eh
Sum of electronic and thermal Free Energies -605.765225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5262 -3.4336 1.8649 6.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3109 -70.2955 -72.8621 -7.5911 1.4442 -0.0512

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