GENERAL INFO

Title: 000124419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 O 7 S 1
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: -1575.44977567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6633 0.6004 -5.3009 6.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0531 -146.7340 -152.2346 2.1829 15.8908 1.1081

JOB |

Energies

Energy Value Units
SCF Done: -1575.44978661 Eh
Zero-point correction 0.289492 Eh
Thermal correction to Energy 0.314821 Eh
Thermal correction to Enthalpy 0.315766 Eh
Thermal correction to Gibbs Free Energy 0.228901 Eh
Sum of electronic and zero-point Energies -1575.160295 Eh
Sum of electronic and thermal Energies -1575.134965 Eh
Sum of electronic and thermal Enthalpies -1575.134021 Eh
Sum of electronic and thermal Free Energies -1575.220885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4367 1.6959 -4.3947 6.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4831 -145.9269 -156.9131 7.9437 -15.9291 1.6279

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