GENERAL INFO

Title: 000093490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 5
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: -817.422676413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8449 -3.4164 -0.0120 4.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8043 -98.3763 -92.2385 27.0086 0.0925 -0.0497

JOB |

Energies

Energy Value Units
SCF Done: -817.422677237 Eh
Zero-point correction 0.199200 Eh
Thermal correction to Energy 0.215184 Eh
Thermal correction to Enthalpy 0.216128 Eh
Thermal correction to Gibbs Free Energy 0.152943 Eh
Sum of electronic and zero-point Energies -817.223477 Eh
Sum of electronic and thermal Energies -817.207493 Eh
Sum of electronic and thermal Enthalpies -817.206549 Eh
Sum of electronic and thermal Free Energies -817.269734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8042 3.4499 0.0010 4.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0617 -98.6470 -92.2382 -27.3366 -0.0027 0.0007

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