GENERAL INFO

Title: 000001492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 O 6 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: -1499.09824515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3125 0.3014 -1.5447 2.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5796 -146.9860 -127.6690 -36.1746 18.3205 -24.2624

JOB |

Energies

Energy Value Units
SCF Done: -1499.09818003 Eh
Zero-point correction 0.264793 Eh
Thermal correction to Energy 0.287574 Eh
Thermal correction to Enthalpy 0.288518 Eh
Thermal correction to Gibbs Free Energy 0.209739 Eh
Sum of electronic and zero-point Energies -1498.833387 Eh
Sum of electronic and thermal Energies -1498.810606 Eh
Sum of electronic and thermal Enthalpies -1498.809662 Eh
Sum of electronic and thermal Free Energies -1498.888441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8349 0.2860 -0.8672 2.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6814 -171.0008 -145.8111 -16.0553 -5.1633 8.7317

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