GENERAL INFO

Title: 000041232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 1 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: -551.876475620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0819 1.4082 0.0002 1.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5938 -65.5815 -66.5075 -1.3174 0.0024 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -551.876478312 Eh
Zero-point correction 0.154129 Eh
Thermal correction to Energy 0.165005 Eh
Thermal correction to Enthalpy 0.165950 Eh
Thermal correction to Gibbs Free Energy 0.116415 Eh
Sum of electronic and zero-point Energies -551.722349 Eh
Sum of electronic and thermal Energies -551.711473 Eh
Sum of electronic and thermal Enthalpies -551.710529 Eh
Sum of electronic and thermal Free Energies -551.760063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0951 -1.3980 0.0002 1.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9309 -65.6664 -66.5075 -0.8845 -0.0021 0.0011

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