GENERAL INFO

Title: 000147869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3 O 6 S 2
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: -1952.21998690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5608 -1.6669 -2.6105 3.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6948 -168.1826 -171.5769 -1.6345 -10.6336 3.1341

JOB |

Energies

Energy Value Units
SCF Done: -1952.21992553 Eh
Zero-point correction 0.276565 Eh
Thermal correction to Energy 0.303320 Eh
Thermal correction to Enthalpy 0.304264 Eh
Thermal correction to Gibbs Free Energy 0.218275 Eh
Sum of electronic and zero-point Energies -1951.943361 Eh
Sum of electronic and thermal Energies -1951.916605 Eh
Sum of electronic and thermal Enthalpies -1951.915661 Eh
Sum of electronic and thermal Free Energies -1952.001651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7110 0.5588 3.0152 3.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8596 -170.6006 -168.1405 2.4536 10.3222 4.8064

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