GENERAL INFO

Title: 000066527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 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: -1898.23952525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0005 -6.8279 6.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7365 -151.1654 -173.4069 12.7877 -0.0007 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1898.23951846 Eh
Zero-point correction 0.284217 Eh
Thermal correction to Energy 0.311224 Eh
Thermal correction to Enthalpy 0.312168 Eh
Thermal correction to Gibbs Free Energy 0.227369 Eh
Sum of electronic and zero-point Energies -1897.955302 Eh
Sum of electronic and thermal Energies -1897.928294 Eh
Sum of electronic and thermal Enthalpies -1897.927350 Eh
Sum of electronic and thermal Free Energies -1898.012150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0005 -6.8273 6.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0313 -146.8722 -173.5752 19.5718 0.0005 0.0004

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